N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C17H14N2OS — CID 78993515

IUPACN-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESN#CC(NC(=O)C1CSc2ccccc21)c1ccccc1
InChIInChI=1S/C17H14N2OS/c18-10-15(12-6-2-1-3-7-12)19-17(20)14-11-21-16-9-5-4-8-13(14)16/h1-9,14-15H,11H2,(H,19,20)
InChIKeyHVKLPBAMBZOEGD-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.26
Rot. Bonds3

About N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 78993515) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID78993515
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC NameN-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESN#CC(NC(=O)C1CSc2ccccc21)c1ccccc1
InChIInChI=1S/C17H14N2OS/c18-10-15(12-6-2-1-3-7-12)19-17(20)14-11-21-16-9-5-4-8-13(14)16/h1-9,14-15H,11H2,(H,19,20)
InChIKeyHVKLPBAMBZOEGD-UHFFFAOYSA-N
XLogP3.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114307545
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
(3S)-N-[(R)-phenyl(pyridin-3-yl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 97214646
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 79213216
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
N-(4-hydroxypentan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113376574
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214006
[(R)-cyano(phenyl)methyl]carbamic acid
CID 90107575
N-[cyano(phenyl)methyl]-4-methylcyclohexane-1-carboxamide
CID 79005788
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238

Frequently Asked Questions

What is the IUPAC name of N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 78993515) is N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is N#CC(NC(=O)C1CSc2ccccc21)c1ccccc1.
What is the InChIKey of N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is HVKLPBAMBZOEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-10-15(12-6-2-1-3-7-12)19-17(20)14-11-21-16-9-5-4-8-13(14)16/h1-9,14-15H,11H2,(H,19,20).
What are the key properties of N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 78993515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).