2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C17H17NO3S — CID 2792088

IUPAC2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)C1
InChIInChI=1S/C17H17NO3S/c1-10-7-8-12-13(9-10)22-16(14(12)17(20)21)18-15(19)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDKJPTVSWOHYFRL-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.82
Rot. Bonds3

About 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 2792088) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID2792088
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)C1
InChIInChI=1S/C17H17NO3S/c1-10-7-8-12-13(9-10)22-16(14(12)17(20)21)18-15(19)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDKJPTVSWOHYFRL-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzamido-N-(2-hydroxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3371781
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5116035
2-benzamido-N-cyclohexyl-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4608674
2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 139403790
(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012
methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
CID 4604595
N-[(6R)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 7673722
2-benzamido-N,N-bis(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4608583
N-[3-(4-ethylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 4608667
(6R)-N,6-dimethyl-2-[(4-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474928
(5R)-2-benzamido-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991855

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 2792088) is 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)C1.
What is the InChIKey of 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is DKJPTVSWOHYFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-10-7-8-12-13(9-10)22-16(14(12)17(20)21)18-15(19)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 2792088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).