6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid

C17H13NO3S — CID 68864110

IUPAC6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(NCc1ccc2cc(C(=O)O)sc2c1)c1ccccc1
InChIInChI=1S/C17H13NO3S/c19-16(12-4-2-1-3-5-12)18-10-11-6-7-13-9-15(17(20)21)22-14(13)8-11/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKeyDWTKXUUHEYHQIK-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.53
Rot. Bonds4

About 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid

6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 68864110) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID68864110
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(NCc1ccc2cc(C(=O)O)sc2c1)c1ccccc1
InChIInChI=1S/C17H13NO3S/c19-16(12-4-2-1-3-5-12)18-10-11-6-7-13-9-15(17(20)21)22-14(13)8-11/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKeyDWTKXUUHEYHQIK-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

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Related Compounds

N-(naphthalen-2-ylmethyl)benzamide
CID 47161333
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
4-(benzamidomethyl)benzoic acid
CID 10879683
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
6-[2-(N-fluoroanilino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 87541582
6-[(benzylsulfonylamino)methyl]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11326364
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 114302345
2-[4-(benzamidomethyl)phenyl]acetic acid
CID 89464611
benzamide;1-benzothiophene-2-carboxylic acid
CID 158859851

Frequently Asked Questions

What is the IUPAC name of 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid (CID 68864110) is 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid is O=C(NCc1ccc2cc(C(=O)O)sc2c1)c1ccccc1.
What is the InChIKey of 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is DWTKXUUHEYHQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-16(12-4-2-1-3-5-12)18-10-11-6-7-13-9-15(17(20)21)22-14(13)8-11/h1-9H,10H2,(H,18,19)(H,20,21).
What are the key properties of 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid?
6-(benzamidomethyl)-1-benzothiophene-2-carboxylic 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 6-(benzamidomethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68864110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).