N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C17H14N2OS — CID 78993513

IUPACN-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2CSc3ccccc32)cc1
InChIInChI=1S/C17H14N2OS/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,15H,10-11H2,(H,19,20)
InChIKeyRHFZWQSTWDYVAF-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.06
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 78993513) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID78993513
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC NameN-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESN#Cc1ccc(CNC(=O)C2CSc3ccccc32)cc1
InChIInChI=1S/C17H14N2OS/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,15H,10-11H2,(H,19,20)
InChIKeyRHFZWQSTWDYVAF-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107233261
N-[(4-cyanophenyl)methyl]-6-(2,3-dihydro-1-benzothiophene-3-carbonylamino)pyrimidine-4-carboxamide
CID 70306687
3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid
CID 125148562
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
N-(2-cyclopropyl-2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211894
N-[(4-cyanophenyl)methyl]thiane-2-carboxamide
CID 80593548

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 78993513) is N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is N#Cc1ccc(CNC(=O)C2CSc3ccccc32)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is RHFZWQSTWDYVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c18-9-12-5-7-13(8-6-12)10-19-17(20)15-11-21-16-4-2-1-3-14(15)16/h1-8,15H,10-11H2,(H,19,20).
What are the key properties of N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 78993513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).