2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile

C15H9ClN2S — CID 166629938

IUPAC2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C15H9ClN2S/c16-10-5-7-11(8-6-10)18-15-13(9-17)12-3-1-2-4-14(12)19-15/h1-8,18H
InChIKeyQLNHIRKLOGLSEO-UHFFFAOYSA-N
MW284.77 g/mol
LogP5.17
Rot. Bonds2

About 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile

2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile (PubChem CID 166629938) has the molecular formula C15H9ClN2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile
PubChem CID166629938
Molecular FormulaC15H9ClN2S
Molecular Weight284.77 g/mol
Exact Mass284.02
IUPAC Name2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C15H9ClN2S/c16-10-5-7-11(8-6-10)18-15-13(9-17)12-3-1-2-4-14(12)19-15/h1-8,18H
InChIKeyQLNHIRKLOGLSEO-UHFFFAOYSA-N
XLogP5.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile (CID 166629938) is 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile is N#Cc1c(Nc2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile?
The InChIKey is QLNHIRKLOGLSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S/c16-10-5-7-11(8-6-10)18-15-13(9-17)12-3-1-2-4-14(12)19-15/h1-8,18H.
What are the key properties of 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile?
2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile has a molecular weight of 284.77 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 166629938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).