IMPPAT Phytochemical information: 
5-(3-Buten-1-ynyl)-2,2'-bithiophene
5-(3-Buten-1-ynyl)-2,2'-bithiophene
Summary

SMILES: C=CC#Cc1ccc(s1)c1cccs1
InChI: InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2
InChIKey: GWAIEOFEEWQORO-UHFFFAOYSA-N
DeepSMILES: C=CC#Cccccs5)ccccs5
Scaffold Graph/Node/Bond level: c1csc(-c2cccs2)c1
Scaffold Graph/Node level: C1CSC(C2CCCS2)C1
Scaffold Graph level: C1CCC(C2CCCC2)C1
Functional groups: cC#CC=C; csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Bi- and oligothiophenes
Synonymous chemical names:
5-(3-buten-1-ynyl)-2,2'-bithienyl, 5-(but-3-en-1-ynyl-2,2'-bithienyl
External chemical identifiers:
CID:CID_70813; ChEMBL:CHEMBL2252901; ChEBI:CHEBI:2015; ZINC:ZINC000001531095; SureChEMBL:SCHEMBL4785589
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
5-(3-Buten-1-ynyl)-2,2'-bithiophene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 216.33
Log P RDKit 4.01
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 2
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 10
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 2
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
5-(3-Buten-1-ynyl)-2,2'-bithiophene
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 0.63
5-(3-Buten-1-ynyl)-2,2'-bithiophene
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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.96
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