3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid

C17H11ClFNO3S — CID 5002017

IUPAC3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H11ClFNO3S/c1-8-2-3-9(17(22)23)6-12(8)20-16(21)15-14(18)11-5-4-10(19)7-13(11)24-15/h2-7H,1H3,(H,20,21)(H,22,23)
InChIKeyHQIXGKBYGCWFIF-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.95
Rot. Bonds3

About 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid

3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid (PubChem CID 5002017) has the molecular formula C17H11ClFNO3S and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid
PubChem CID5002017
Molecular FormulaC17H11ClFNO3S
Molecular Weight363.80 g/mol
Exact Mass363.01
IUPAC Name3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C17H11ClFNO3S/c1-8-2-3-9(17(22)23)6-12(8)20-16(21)15-14(18)11-5-4-10(19)7-13(11)24-15/h2-7H,1H3,(H,20,21)(H,22,23)
InChIKeyHQIXGKBYGCWFIF-UHFFFAOYSA-N
XLogP4.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid (CID 5002017) is 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid?
The InChIKey is HQIXGKBYGCWFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3S/c1-8-2-3-9(17(22)23)6-12(8)20-16(21)15-14(18)11-5-4-10(19)7-13(11)24-15/h2-7H,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid?
3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid has a molecular weight of 363.80 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 5002017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).