4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid

C17H13NO3S — CID 45302589

IUPAC4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C17H13NO3S/c19-16(15-9-13-3-1-2-4-14(13)22-15)18-10-11-5-7-12(8-6-11)17(20)21/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKeyWNWGSDJZLLZRQC-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.53
Rot. Bonds4

About 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid

4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid (PubChem CID 45302589) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
PubChem CID45302589
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C17H13NO3S/c19-16(15-9-13-3-1-2-4-14(13)22-15)18-10-11-5-7-12(8-6-11)17(20)21/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKeyWNWGSDJZLLZRQC-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid 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-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919647
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 114302345
N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810328
N-[4-[(1-benzothiophene-2-carbonylamino)methyl]phenyl]furan-2-carboxamide
CID 51327730
6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid
CID 68864110
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26445074
N-[5-[[4-(aminomethyl)phenyl]methylcarbamoyl]-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23794603
4-(benzamidomethyl)benzoic acid
CID 10879683
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid (CID 45302589) is 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid?
The InChIKey is WNWGSDJZLLZRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-16(15-9-13-3-1-2-4-14(13)22-15)18-10-11-5-7-12(8-6-11)17(20)21/h1-9H,10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid?
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 45302589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).