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

C17H17NO4S — CID 705171

IUPAC2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIInChI=1S/C17H17NO4S/c1-22-11-6-4-5-10(9-11)15(19)18-16-14(17(20)21)12-7-2-3-8-13(12)23-16/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyCRFITBLJZAUCAW-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.59
Rot. Bonds4

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

2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 705171) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID705171
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIInChI=1S/C17H17NO4S/c1-22-11-6-4-5-10(9-11)15(19)18-16-14(17(20)21)12-7-2-3-8-13(12)23-16/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyCRFITBLJZAUCAW-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 705171) is 2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is COc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1.
What is the InChIKey of 2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is CRFITBLJZAUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-11-6-4-5-10(9-11)15(19)18-16-14(17(20)21)12-7-2-3-8-13(12)23-16/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(3-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-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 705171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).