4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid

C20H16F2N2O3S — CID 89458011

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid
SMILESCNc1ccccc1C(=O)Nc1scc(-c2ccc(C)c(F)c2F)c1C(=O)O
InChIInChI=1S/C20H16F2N2O3S/c1-10-7-8-11(17(22)16(10)21)13-9-28-19(15(13)20(26)27)24-18(25)12-5-3-4-6-14(12)23-2/h3-9,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyDMVXHZGTTPDARH-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.99
Rot. Bonds5

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

4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid (PubChem CID 89458011) has the molecular formula C20H16F2N2O3S and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid
PubChem CID89458011
Molecular FormulaC20H16F2N2O3S
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid
SMILESCNc1ccccc1C(=O)Nc1scc(-c2ccc(C)c(F)c2F)c1C(=O)O
InChIInChI=1S/C20H16F2N2O3S/c1-10-7-8-11(17(22)16(10)21)13-9-28-19(15(13)20(26)27)24-18(25)12-5-3-4-6-14(12)23-2/h3-9,23H,1-2H3,(H,24,25)(H,26,27)
InChIKeyDMVXHZGTTPDARH-UHFFFAOYSA-N
XLogP4.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.99
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-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458249
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-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859863
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
2-[[2-(methylamino)benzoyl]amino]benzoic acid
CID 12819847
4-(2,4-difluoro-3-methoxyphenyl)-2-(methylamino)thiophene-3-carboxylic acid
CID 143954509
4-(2-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225004
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
N-[4-(2,3-difluoro-4-methylphenyl)-3-(dihydroxymethyl)thiophen-2-yl]-2-hydroxynaphthalene-1-carboxamide
CID 123225433

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid (CID 89458011) is 4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid is CNc1ccccc1C(=O)Nc1scc(-c2ccc(C)c(F)c2F)c1C(=O)O.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is DMVXHZGTTPDARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3S/c1-10-7-8-11(17(22)16(10)21)13-9-28-19(15(13)20(26)27)24-18(25)12-5-3-4-6-14(12)23-2/h3-9,23H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 402.42 g/mol, XLogP of 4.99, 5 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-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89458011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).