4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid

C20H16FNO3S — CID 28859863

IUPAC4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCc1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)O)cc1
InChIInChI=1S/C20H16FNO3S/c1-2-12-7-9-13(10-8-12)15-11-26-19(17(15)20(24)25)22-18(23)14-5-3-4-6-16(14)21/h3-11H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyXHIQYXTZYMXUKB-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.07
Rot. Bonds5

About 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid

4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 28859863) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID28859863
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCc1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)O)cc1
InChIInChI=1S/C20H16FNO3S/c1-2-12-7-9-13(10-8-12)15-11-26-19(17(15)20(24)25)22-18(23)14-5-3-4-6-16(14)21/h3-11H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyXHIQYXTZYMXUKB-UHFFFAOYSA-N
XLogP5.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.07
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

4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3581620
methyl 2-[(2-fluorobenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226765
4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 23848206
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
methyl 4-(4-fluorophenyl)-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1012501
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 2353793
methyl 2-[(2-fluorobenzoyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644350

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 28859863) is 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid is CCc1ccc(-c2csc(NC(=O)c3ccccc3F)c2C(=O)O)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is XHIQYXTZYMXUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c1-2-12-7-9-13(10-8-12)15-11-26-19(17(15)20(24)25)22-18(23)14-5-3-4-6-16(14)21/h3-11H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 28859863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).