4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid

C20H15F2NO4S — CID 89458249

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3ccc(C)c(F)c3F)c2C(=O)O)c1O
InChIInChI=1S/C20H15F2NO4S/c1-9-6-7-11(16(22)15(9)21)13-8-28-19(14(13)20(26)27)23-18(25)12-5-3-4-10(2)17(12)24/h3-8,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeyQKTKAYMRPSTXOT-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.97
Rot. Bonds4

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

4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 89458249) has the molecular formula C20H15F2NO4S and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID89458249
Molecular FormulaC20H15F2NO4S
Molecular Weight403.41 g/mol
Exact Mass403.07
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3ccc(C)c(F)c3F)c2C(=O)O)c1O
InChIInChI=1S/C20H15F2NO4S/c1-9-6-7-11(16(22)15(9)21)13-8-28-19(14(13)20(26)27)23-18(25)12-5-3-4-10(2)17(12)24/h3-8,24H,1-2H3,(H,23,25)(H,26,27)
InChIKeyQKTKAYMRPSTXOT-UHFFFAOYSA-N
XLogP4.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.97
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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Related Compounds

4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 89458011
4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid
CID 89458409
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458019
4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 123420348
2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 53380517
4-(2,3-difluoro-4-methylphenyl)-2-[2-(2-methylphenyl)iminohept-3-enoylamino]thiophene-3-carboxylic acid
CID 91384531
N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide
CID 123225433
4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859863
2-fluoro-4-[(2-hydroxy-3-methylbenzoyl)amino]benzoic acid
CID 103867338
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid (CID 89458249) is 4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid is Cc1cccc(C(=O)Nc2scc(-c3ccc(C)c(F)c3F)c2C(=O)O)c1O.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is QKTKAYMRPSTXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO4S/c1-9-6-7-11(16(22)15(9)21)13-8-28-19(14(13)20(26)27)23-18(25)12-5-3-4-10(2)17(12)24/h3-8,24H,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 4.97, 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-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89458249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).