2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile

C15H8ClNS — CID 11311732

IUPAC2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)sc2ccccc12
InChIInChI=1S/C15H8ClNS/c16-11-5-3-4-10(8-11)15-13(9-17)12-6-1-2-7-14(12)18-15/h1-8H
InChIKeyZSWKCCSAAUTWKV-UHFFFAOYSA-N
MW269.76 g/mol
LogP5.09
Rot. Bonds1

About 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile

2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile (PubChem CID 11311732) has the molecular formula C15H8ClNS and a molecular weight of 269.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile
PubChem CID11311732
Molecular FormulaC15H8ClNS
Molecular Weight269.76 g/mol
Exact Mass269.01
IUPAC Name2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)sc2ccccc12
InChIInChI=1S/C15H8ClNS/c16-11-5-3-4-10(8-11)15-13(9-17)12-6-1-2-7-14(12)18-15/h1-8H
InChIKeyZSWKCCSAAUTWKV-UHFFFAOYSA-N
XLogP5.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.76
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile (CID 11311732) is 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile is N#Cc1c(-c2cccc(Cl)c2)sc2ccccc12.
What is the InChIKey of 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile?
The InChIKey is ZSWKCCSAAUTWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClNS/c16-11-5-3-4-10(8-11)15-13(9-17)12-6-1-2-7-14(12)18-15/h1-8H.
What are the key properties of 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile?
2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile has a molecular weight of 269.76 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 11311732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).