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

C17H17NO3S — CID 747204

IUPAC2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIInChI=1S/C17H17NO3S/c1-10-5-4-6-11(9-10)15(19)18-16-14(17(20)21)12-7-2-3-8-13(12)22-16/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQMARCNKWRJFPOJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.89
Rot. Bonds3

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

2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 747204) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID747204
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIInChI=1S/C17H17NO3S/c1-10-5-4-6-11(9-10)15(19)18-16-14(17(20)21)12-7-2-3-8-13(12)22-16/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyQMARCNKWRJFPOJ-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 747204) is 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1.
What is the InChIKey of 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is QMARCNKWRJFPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-10-5-4-6-11(9-10)15(19)18-16-14(17(20)21)12-7-2-3-8-13(12)22-16/h4-6,9H,2-3,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic 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 2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 747204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).