2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid

C17H13NO3S — CID 2812517

IUPAC2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)c2cc3ccccc3s2)c1C(=O)O
InChIInChI=1S/C17H13NO3S/c1-10-5-4-7-12(15(10)17(20)21)18-16(19)14-9-11-6-2-3-8-13(11)22-14/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyHXFCECDZNFINKE-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.16
Rot. Bonds3

About 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid

2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid (PubChem CID 2812517) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid
PubChem CID2812517
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)c2cc3ccccc3s2)c1C(=O)O
InChIInChI=1S/C17H13NO3S/c1-10-5-4-7-12(15(10)17(20)21)18-16(19)14-9-11-6-2-3-8-13(11)22-14/h2-9H,1H3,(H,18,19)(H,20,21)
InChIKeyHXFCECDZNFINKE-UHFFFAOYSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid?
The IUPAC name of 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid (CID 2812517) is 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid.
What is the SMILES notation for 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid?
The canonical SMILES for 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid is Cc1cccc(NC(=O)c2cc3ccccc3s2)c1C(=O)O.
What is the InChIKey of 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid?
The InChIKey is HXFCECDZNFINKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-10-5-4-7-12(15(10)17(20)21)18-16(19)14-9-11-6-2-3-8-13(11)22-14/h2-9H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid?
2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid has a molecular weight of 311.36 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-2-carbonylamino)-6-methylbenzoic acid is sourced from PubChem (CID 2812517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).