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

C20H16FNO3S — CID 28859866

IUPAC4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)cc1
InChIInChI=1S/C20H16FNO3S/c1-2-12-6-8-13(9-7-12)16-11-26-19(17(16)20(24)25)22-18(23)14-4-3-5-15(21)10-14/h3-11H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyGKBAJSNOBDZMJH-UHFFFAOYSA-N
MW369.42 g/mol
LogP5.07
Rot. Bonds5

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

4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 28859866) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID28859866
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)cc1
InChIInChI=1S/C20H16FNO3S/c1-2-12-6-8-13(9-7-12)16-11-26-19(17(16)20(24)25)22-18(23)14-4-3-5-15(21)10-14/h3-11H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyGKBAJSNOBDZMJH-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

2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859863
ethane;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid
CID 143950072
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225581
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91389516
methyl 4-(4-fluorophenyl)-2-[(3-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 1223114

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 28859866) is 4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is CCc1ccc(-c2csc(NC(=O)c3cccc(F)c3)c2C(=O)O)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is GKBAJSNOBDZMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c1-2-12-6-8-13(9-7-12)16-11-26-19(17(16)20(24)25)22-18(23)14-4-3-5-15(21)10-14/h3-11H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(4-ethylphenyl)-2-[(3-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-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 28859866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).