N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide

C16H9ClN2OS — CID 112805668

IUPACN-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide
SMILESN#Cc1cc(NC(=O)c2csc3ccccc23)ccc1Cl
InChIInChI=1S/C16H9ClN2OS/c17-14-6-5-11(7-10(14)8-18)19-16(20)13-9-21-15-4-2-1-3-12(13)15/h1-7,9H,(H,19,20)
InChIKeyUXHNNUPBTPINIC-UHFFFAOYSA-N
MW312.78 g/mol
LogP4.68
Rot. Bonds2

About N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide

N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide (PubChem CID 112805668) has the molecular formula C16H9ClN2OS and a molecular weight of 312.78 g/mol. Its IUPAC name is N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide
PubChem CID112805668
Molecular FormulaC16H9ClN2OS
Molecular Weight312.78 g/mol
Exact Mass312.01
IUPAC NameN-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide
SMILESN#Cc1cc(NC(=O)c2csc3ccccc23)ccc1Cl
InChIInChI=1S/C16H9ClN2OS/c17-14-6-5-11(7-10(14)8-18)19-16(20)13-9-21-15-4-2-1-3-12(13)15/h1-7,9H,(H,19,20)
InChIKeyUXHNNUPBTPINIC-UHFFFAOYSA-N
XLogP4.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide (CID 112805668) is N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide is N#Cc1cc(NC(=O)c2csc3ccccc23)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide?
The InChIKey is UXHNNUPBTPINIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2OS/c17-14-6-5-11(7-10(14)8-18)19-16(20)13-9-21-15-4-2-1-3-12(13)15/h1-7,9H,(H,19,20).
What are the key properties of N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide?
N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide has a molecular weight of 312.78 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-cyanophenyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 112805668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).