N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide

C14H14N2OS — CID 63931473

IUPACN-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)C(C#N)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H14N2OS/c1-9(2)11(8-15)16-14(17)13-7-10-5-3-4-6-12(10)18-13/h3-7,9,11H,1-2H3,(H,16,17)
InChIKeyJXYFDRSKAMJOEH-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.18
Rot. Bonds3

About N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide

N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 63931473) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID63931473
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC NameN-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)C(C#N)NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C14H14N2OS/c1-9(2)11(8-15)16-14(17)13-7-10-5-3-4-6-12(10)18-13/h3-7,9,11H,1-2H3,(H,16,17)
InChIKeyJXYFDRSKAMJOEH-UHFFFAOYSA-N
XLogP3.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-cyanobutyl)-1-benzothiophene-2-carboxamide
CID 61407019
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678
N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79252054
N-(1-bromo-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 114177755
N-(2-cyanopropan-2-yl)-1-benzothiophene-2-carboxamide
CID 60966657
5-chloro-N-(1-cyano-2-methylpropyl)thiophene-2-carboxamide
CID 63941006
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
N-[(R)-cyano-[(3S)-oxolan-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95289855
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 134049414

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide (CID 63931473) is N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide is CC(C)C(C#N)NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JXYFDRSKAMJOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-9(2)11(8-15)16-14(17)13-7-10-5-3-4-6-12(10)18-13/h3-7,9,11H,1-2H3,(H,16,17).
What are the key properties of N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide?
N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 258.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 63931473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).