4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid

C16H15NO3S — CID 10542325

IUPAC4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid
SMILESNc1sc2c(c1C(=O)c1ccc(C(=O)O)cc1)CCCC2
InChIInChI=1S/C16H15NO3S/c17-15-13(11-3-1-2-4-12(11)21-15)14(18)9-5-7-10(8-6-9)16(19)20/h5-8H,1-4,17H2,(H,19,20)
InChIKeyUWVMJHUFEQXCDS-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.14
Rot. Bonds3

About 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid

4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid (PubChem CID 10542325) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid
PubChem CID10542325
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid
SMILESNc1sc2c(c1C(=O)c1ccc(C(=O)O)cc1)CCCC2
InChIInChI=1S/C16H15NO3S/c17-15-13(11-3-1-2-4-12(11)21-15)14(18)9-5-7-10(8-6-9)16(19)20/h5-8H,1-4,17H2,(H,19,20)
InChIKeyUWVMJHUFEQXCDS-UHFFFAOYSA-N
XLogP3.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 747204
2-Amino-5-phenyl-thiophene-3-carboxylic acid
CID 724916
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methylphenyl)methanone
CID 754850
Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 603397
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-(4-Methylbenzamido)-4-phenylthiophene-3-carboxylic acid
CID 709222
4-[(4-Oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)methyl]benzoic acid
CID 733672
2-[(3-Phenylpropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 3767979
2-[(4-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 722907
3-(4-methylbenzoyl)-4H,5H,7H-thieno[2,3-c]pyran-2-amine
CID 21037077
2-Amino-4-benzyl-5-phenylthiophene-3-carboxylic acid
CID 768231
2-Benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid?
The IUPAC name of 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid (CID 10542325) is 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid.
What is the SMILES notation for 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid?
The canonical SMILES for 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid is Nc1sc2c(c1C(=O)c1ccc(C(=O)O)cc1)CCCC2.
What is the InChIKey of 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid?
The InChIKey is UWVMJHUFEQXCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c17-15-13(11-3-1-2-4-12(11)21-15)14(18)9-5-7-10(8-6-9)16(19)20/h5-8H,1-4,17H2,(H,19,20).
What are the key properties of 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid?
4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzoic acid is sourced from PubChem (CID 10542325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).