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

C20H15F2NO3S — CID 89458019

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3ccc(C)c(F)c3F)c2C(=O)O)c1
InChIInChI=1S/C20H15F2NO3S/c1-10-4-3-5-12(8-10)18(24)23-19-15(20(25)26)14(9-27-19)13-7-6-11(2)16(21)17(13)22/h3-9H,1-2H3,(H,23,24)(H,25,26)
InChIKeyBLQRJXFBKSTVSX-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.26
Rot. Bonds4

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

4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 89458019) has the molecular formula C20H15F2NO3S and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID89458019
Molecular FormulaC20H15F2NO3S
Molecular Weight387.41 g/mol
Exact Mass387.07
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3ccc(C)c(F)c3F)c2C(=O)O)c1
InChIInChI=1S/C20H15F2NO3S/c1-10-4-3-5-12(8-10)18(24)23-19-15(20(25)26)14(9-27-19)13-7-6-11(2)16(21)17(13)22/h3-9H,1-2H3,(H,23,24)(H,25,26)
InChIKeyBLQRJXFBKSTVSX-UHFFFAOYSA-N
XLogP5.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
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-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458249
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 89458011
4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 123420348
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225581
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-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid
CID 917214
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid (CID 89458019) is 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid is Cc1cccc(C(=O)Nc2scc(-c3ccc(C)c(F)c3F)c2C(=O)O)c1.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is BLQRJXFBKSTVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO3S/c1-10-4-3-5-12(8-10)18(24)23-19-15(20(25)26)14(9-27-19)13-7-6-11(2)16(21)17(13)22/h3-9H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89458019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).