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

SMILES: c1csc(c1)c1ccc(s1)c1cccs1
InChI: InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
InChIKey: KXSFECAJUBPPFE-UHFFFAOYSA-N
DeepSMILES: ccscc5)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:
"2,10-di-(gamma,gamma-dimethylallyl)glycinol, α-terthienyl, alpha-terthienyl, α-terthiophene, 2,2',5', 2""-terthiophene"
External chemical identifiers:
CID:CID_65067; ChEMBL:CHEMBL90017; ChEBI:CHEBI:10335; ZINC:ZINC000000109841; FDASRS:0P77RAU2RR; SureChEMBL:SCHEMBL147274; MolPort-000-006-358
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,2':5',2''-Terthiophene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 248.4
Log P RDKit 5.21
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 12
Number of heavy atoms RDKit 15
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 0
Shape complexity RDKit 0
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
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 0.58
2,2':5',2''-Terthiophene
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 -3.86
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