4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile

C22H12N2S3 — CID 141399617

IUPAC4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2sccc2Sc2ccsc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H12N2S3/c23-13-15-1-5-17(6-2-15)21-19(9-11-25-21)27-20-10-12-26-22(20)18-7-3-16(14-24)4-8-18/h1-12H
InChIKeyYEEFYVWEODBWCD-UHFFFAOYSA-N
MW400.55 g/mol
LogP7.04
Rot. Bonds4

About 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile

4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile (PubChem CID 141399617) has the molecular formula C22H12N2S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile
PubChem CID141399617
Molecular FormulaC22H12N2S3
Molecular Weight400.55 g/mol
Exact Mass400.02
IUPAC Name4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2sccc2Sc2ccsc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H12N2S3/c23-13-15-1-5-17(6-2-15)21-19(9-11-25-21)27-20-10-12-26-22(20)18-7-3-16(14-24)4-8-18/h1-12H
InChIKeyYEEFYVWEODBWCD-UHFFFAOYSA-N
XLogP7.04
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[4-[4-[4-(4-cyanophenyl)phenyl]buta-1,3-diynyl]phenyl]benzonitrile
CID 71530971
4-[4-(3-aminothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 69252500
azulene-6-carbonitrile
CID 91533837
4-pyridin-4-ylbenzonitrile
CID 4184629
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
CID 17446227
4-thieno[2,3-b]pyridin-4-ylbenzonitrile
CID 132554240
4-(5-bromo-3-methoxythiophen-2-yl)benzonitrile
CID 121013654
2-[4-(2,4-dicyanophenyl)phenyl]thiophene-3-carboxamide
CID 69252497
4-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 62942163
5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
CID 168950758

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile (CID 141399617) is 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile is N#Cc1ccc(-c2sccc2Sc2ccsc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile?
The InChIKey is YEEFYVWEODBWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2S3/c23-13-15-1-5-17(6-2-15)21-19(9-11-25-21)27-20-10-12-26-22(20)18-7-3-16(14-24)4-8-18/h1-12H.
What are the key properties of 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile?
4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile has a molecular weight of 400.55 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-cyanophenyl)thiophen-3-yl]sulfanylthiophen-2-yl]benzonitrile is sourced from PubChem (CID 141399617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).