2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C17H17NO4S — CID 2306193

IUPAC2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1
InChIInChI=1S/C17H17NO4S/c1-22-11-8-6-10(7-9-11)15(19)18-16-14(17(20)21)12-4-2-3-5-13(12)23-16/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyFOXADHJEWCJTGJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.59
Rot. Bonds4

About 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 2306193) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID2306193
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1
InChIInChI=1S/C17H17NO4S/c1-22-11-8-6-10(7-9-11)15(19)18-16-14(17(20)21)12-4-2-3-5-13(12)23-16/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21)
InChIKeyFOXADHJEWCJTGJ-UHFFFAOYSA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Flt-3 inhibitor
CID 1048845
2-[(4-Tert-butylbenzoyl)amino]-4-(4-methoxyphenyl)-3-thiophenecarboxylic acid
CID 1724256
2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 675881
2-Benzamido-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
CID 817029
2-(3-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 961926
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
3-(4-Methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 759066
Ethyl 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
2-[(5-Methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 675357
2-[(3-Methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705171

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 2306193) is 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is FOXADHJEWCJTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-11-8-6-10(7-9-11)15(19)18-16-14(17(20)21)12-4-2-3-5-13(12)23-16/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 2306193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).