4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid

C17H17NO3S — CID 45429091

IUPAC4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C17H17NO3S/c1-10-6-7-11(17(20)21)8-14(10)18-16(19)13-9-22-15-5-3-2-4-12(13)15/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyPLFYFGKCNMRACO-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.89
Rot. Bonds3

About 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid

4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid (PubChem CID 45429091) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
PubChem CID45429091
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C17H17NO3S/c1-10-6-7-11(17(20)21)8-14(10)18-16(19)13-9-22-15-5-3-2-4-12(13)15/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyPLFYFGKCNMRACO-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[(2-methoxyacetyl)amino]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131944660
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-(2-chloro-4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 20881849
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 114915095
ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
CID 769095
N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17172952
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
3-[(2-fluoro-5-methylbenzoyl)amino]-4-methylbenzoic acid
CID 62514248
N'-(5-methylthiophene-3-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 3119755
4-methyl-3-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]benzoic acid
CID 115590008
3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 102851169

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid (CID 45429091) is 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1csc2c1CCCC2.
What is the InChIKey of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid?
The InChIKey is PLFYFGKCNMRACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-10-6-7-11(17(20)21)8-14(10)18-16(19)13-9-22-15-5-3-2-4-12(13)15/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid?
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid is sourced from PubChem (CID 45429091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).