4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid

C19H14F2N2O3S — CID 53379429

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cnccc1C(=O)Nc1scc(-c2ccc(C)c(F)c2F)c1C(=O)O
InChIInChI=1S/C19H14F2N2O3S/c1-9-3-4-12(16(21)15(9)20)13-8-27-18(14(13)19(25)26)23-17(24)11-5-6-22-7-10(11)2/h3-8H,1-2H3,(H,23,24)(H,25,26)
InChIKeyUPKRMBIHHMOGMB-UHFFFAOYSA-N
MW388.40 g/mol
LogP4.66
Rot. Bonds4

About 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid

4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 53379429) has the molecular formula C19H14F2N2O3S and a molecular weight of 388.40 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID53379429
Molecular FormulaC19H14F2N2O3S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cnccc1C(=O)Nc1scc(-c2ccc(C)c(F)c2F)c1C(=O)O
InChIInChI=1S/C19H14F2N2O3S/c1-9-3-4-12(16(21)15(9)20)13-8-27-18(14(13)19(25)26)23-17(24)11-5-6-22-7-10(11)2/h3-8H,1-2H3,(H,23,24)(H,25,26)
InChIKeyUPKRMBIHHMOGMB-UHFFFAOYSA-N
XLogP4.66
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 54.66
H-Bond Donors ≤ 52
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-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid (CID 53379429) is 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cnccc1C(=O)Nc1scc(-c2ccc(C)c(F)c2F)c1C(=O)O.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is UPKRMBIHHMOGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3S/c1-9-3-4-12(16(21)15(9)20)13-8-27-18(14(13)19(25)26)23-17(24)11-5-6-22-7-10(11)2/h3-8H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 388.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylpyridine-4-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53379429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).