IMPPAT Phytochemical information: 
1-(2-Thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone
1-(2-Thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone
Summary

SMILES: C#CC(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1cccs1
InChI: InChI=1S/C13H8N4O4S/c1-2-10(13-4-3-7-22-13)14-15-11-6-5-9(16(18)19)8-12(11)17(20)21/h1,3-8,15H
InChIKey: RVKOTONVDSZJBJ-UHFFFAOYSA-N
DeepSMILES: C#CC=NNcccccc6[N+]=O)[O-]))))[N+]=O)[O-]))))))))ccccs5
Scaffold Graph/Node/Bond level: C(=NNc1ccccc1)c1cccs1
Scaffold Graph/Node level: C1CCC(NNCC2CCCS2)CC1
Scaffold Graph level: C1CCC(CCCC2CCCC2)CC1
Functional groups: C#CC(c)=NNc; c[N+](=O)[O-]; csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Nitrobenzenes
Synonymous chemical names:
1-(2-thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone
External chemical identifiers:
CID:CID_628931
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-(2-Thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 316.3
Log P RDKit 3.01
Topological polar surface area (Å2) RDKit 110.67
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 9
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 2
Number of sp2 hybridized carbon atoms RDKit 11
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
1-(2-Thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.39
1-(2-Thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.54
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 4
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No