IMPPAT Phytochemical information: 
2,2':5',2''-Terthiophene, 5-methyl-

2,2':5',2''-Terthiophene, 5-methyl-
Summary

SMILES: Cc1ccc(s1)c1ccc(s1)c1cccs1
InChI: InChI=1S/C13H10S3/c1-9-4-5-12(15-9)13-7-6-11(16-13)10-3-2-8-14-10/h2-8H,1H3
InChIKey: VSQXFWPDQQZSOA-UHFFFAOYSA-N
DeepSMILES: Cccccs5)ccccs5)ccccs5
Scaffold Graph/Node/Bond level: c1csc(-c2ccc(-c3cccs3)s2)c1
Scaffold Graph/Node level: C1CSC(C2CCC(C3CCCS3)S2)C1
Scaffold Graph level: C1CCC(C2CCC(C3CCCC3)C2)C1
Functional groups: csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Bi- and oligothiophenes
Synonymous chemical names:
5-methyl-2,2',2'',5'-terthiophene
External chemical identifiers:
CID:CID_176446; SureChEMBL:SCHEMBL498537
Chemical structure download


2,2':5',2''-Terthiophene, 5-methyl-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 262.42
Log P RDKit 5.51
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 16
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 3
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 12
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
Number of rotatable bonds RDKit 2
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 3
Number of aromatic rings RDKit 3
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


2,2':5',2''-Terthiophene, 5-methyl-
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 0.57


2,2':5',2''-Terthiophene, 5-methyl-
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately 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 -3.66
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes