4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid

C19H12F3NO4S — CID 89458409

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3c(O)cccc3F)c2C(=O)O)c(F)c1F
InChIInChI=1S/C19H12F3NO4S/c1-8-5-6-9(16(22)15(8)21)10-7-28-18(13(10)19(26)27)23-17(25)14-11(20)3-2-4-12(14)24/h2-7,24H,1H3,(H,23,25)(H,26,27)
InChIKeyFZHDHAMUKNWEEK-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.80
Rot. Bonds4

About 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 89458409) has the molecular formula C19H12F3NO4S and a molecular weight of 407.37 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID89458409
Molecular FormulaC19H12F3NO4S
Molecular Weight407.37 g/mol
Exact Mass407.04
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3c(O)cccc3F)c2C(=O)O)c(F)c1F
InChIInChI=1S/C19H12F3NO4S/c1-8-5-6-9(16(22)15(8)21)10-7-28-18(13(10)19(26)27)23-17(25)14-11(20)3-2-4-12(14)24/h2-7,24H,1H3,(H,23,25)(H,26,27)
InChIKeyFZHDHAMUKNWEEK-UHFFFAOYSA-N
XLogP4.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid (CID 89458409) is 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3c(O)cccc3F)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is FZHDHAMUKNWEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO4S/c1-8-5-6-9(16(22)15(8)21)10-7-28-18(13(10)19(26)27)23-17(25)14-11(20)3-2-4-12(14)24/h2-7,24H,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 407.37 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89458409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).