N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide

C18H14N2OS — CID 39859920

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C18H14N2OS/c1-20(12-14-8-6-13(11-19)7-9-14)18(21)17-10-15-4-2-3-5-16(15)22-17/h2-10H,12H2,1H3
InChIKeyKKXRDUUNBQIWGN-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.05
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide

N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 39859920) has the molecular formula C18H14N2OS and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID39859920
Molecular FormulaC18H14N2OS
Molecular Weight306.39 g/mol
Exact Mass306.08
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C18H14N2OS/c1-20(12-14-8-6-13(11-19)7-9-14)18(21)17-10-15-4-2-3-5-16(15)22-17/h2-10H,12H2,1H3
InChIKeyKKXRDUUNBQIWGN-UHFFFAOYSA-N
XLogP4.05
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 52641992
N-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 47112744
N-[(4-cyanophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 39858954
5-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9396355
5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 39858601
N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 78804826
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
N-[(4-cyanophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 39859854
5-amino-2-chloro-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 61107084
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 119454600
N-[[3-[4-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]phenyl]phenyl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 91324283

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 39859920) is N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is CN(Cc1ccc(C#N)cc1)C(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KKXRDUUNBQIWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2OS/c1-20(12-14-8-6-13(11-19)7-9-14)18(21)17-10-15-4-2-3-5-16(15)22-17/h2-10H,12H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide?
N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 39859920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).