IMPPAT Phytochemical information: 
2-Formyl-terthienyl

2-Formyl-terthienyl
Summary

SMILES: O=CC1(CC=CS1)c1sccc1c1cccs1
InChI: InChI=1S/C13H10OS3/c14-9-13(5-2-7-17-13)12-10(4-8-16-12)11-3-1-6-15-11/h1-4,6-9H,5H2
InChIKey: STXSKYBHAOAVNE-UHFFFAOYSA-N
DeepSMILES: O=CCCC=CS5))))csccc5ccccs5
Scaffold Graph/Node/Bond level: C1=CSC(c2sccc2-c2cccs2)C1
Scaffold Graph/Node level: C1CSC(C2CCSC2C2CCCS2)C1
Scaffold Graph level: C1CCC(C2CCCC2C2CCCC2)C1
Functional groups: CC=O; C1=CSCC1; csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Bi- and oligothiophenes
Synonymous chemical names:
2-formyl-terthienyl
External chemical identifiers:
CID:CID_129774363
Chemical structure download


2-Formyl-terthienyl
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 278.42
Log P RDKit 4.52
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 3
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.08
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 11
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.15
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 2
Total number of rings RDKit 3
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 3


2-Formyl-terthienyl
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 Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.77


2-Formyl-terthienyl
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.55
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No