5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide

C16H13ClN2OS — CID 61095308

IUPAC5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)NCc3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C16H13ClN2OS/c17-12-3-1-10(2-4-12)9-19-16(20)15-8-11-7-13(18)5-6-14(11)21-15/h1-8H,9,18H2,(H,19,20)
InChIKeyTWBKCNASFLFDIG-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.07
Rot. Bonds3

About 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide

5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 61095308) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID61095308
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESNc1ccc2sc(C(=O)NCc3ccc(Cl)cc3)cc2c1
InChIInChI=1S/C16H13ClN2OS/c17-12-3-1-10(2-4-12)9-19-16(20)15-8-11-7-13(18)5-6-14(11)21-15/h1-8H,9,18H2,(H,19,20)
InChIKeyTWBKCNASFLFDIG-UHFFFAOYSA-N
XLogP4.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(1,2-oxazol-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 81170386
5-amino-N-(2,2-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 113303500
5-amino-N-(3-hydroxy-2,2-dimethylpropyl)-1-benzothiophene-2-carboxamide
CID 115357836
5-amino-N-(2-sulfamoylethyl)-1-benzothiophene-2-carboxamide
CID 61093849
5-amino-N-hydroxy-1-benzothiophene-2-carboxamide;ethane
CID 143296605
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
5-amino-N-(3,3,3-trifluoropropyl)-1-benzothiophene-2-carboxamide
CID 55174937
5-amino-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 107843229
ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
CID 61102517
5-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 27259768
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
5-amino-1-benzothiophene-2-carbonyl chloride
CID 18523489

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide (CID 61095308) is 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide is Nc1ccc2sc(C(=O)NCc3ccc(Cl)cc3)cc2c1.
What is the InChIKey of 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is TWBKCNASFLFDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-12-3-1-10(2-4-12)9-19-16(20)15-8-11-7-13(18)5-6-14(11)21-15/h1-8H,9,18H2,(H,19,20).
What are the key properties of 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide?
5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-chlorophenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 61095308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).