3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide

C17H11ClN2OS — CID 27163426

IUPAC3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESN#CCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C17H11ClN2OS/c18-15-13-3-1-2-4-14(13)22-16(15)17(21)20-12-7-5-11(6-8-12)9-10-19/h1-8H,9H2,(H,20,21)
InChIKeyWONKYJCECJKABM-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.87
Rot. Bonds3

About 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 27163426) has the molecular formula C17H11ClN2OS and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID27163426
Molecular FormulaC17H11ClN2OS
Molecular Weight326.81 g/mol
Exact Mass326.03
IUPAC Name3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESN#CCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C17H11ClN2OS/c18-15-13-3-1-2-4-14(13)22-16(15)17(21)20-12-7-5-11(6-8-12)9-10-19/h1-8H,9H2,(H,20,21)
InChIKeyWONKYJCECJKABM-UHFFFAOYSA-N
XLogP4.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(cyanomethyl)phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2800046
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186
3-chloro-N-[4-(thiophene-2-carbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 1016206
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 134010363
N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 154375130
3-chloro-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46585187
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 27163426) is 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide is N#CCc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WONKYJCECJKABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS/c18-15-13-3-1-2-4-14(13)22-16(15)17(21)20-12-7-5-11(6-8-12)9-10-19/h1-8H,9H2,(H,20,21).
What are the key properties of 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 326.81 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27163426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).