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

C18H11ClFNO3S — CID 25225583

IUPAC4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C18H11ClFNO3S/c19-12-5-1-3-10(7-12)14-9-25-17(15(14)18(23)24)21-16(22)11-4-2-6-13(20)8-11/h1-9H,(H,21,22)(H,23,24)
InChIKeyBQNPNOGZPYQDTP-UHFFFAOYSA-N
MW375.81 g/mol
LogP5.16
Rot. Bonds4

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

4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 25225583) has the molecular formula C18H11ClFNO3S and a molecular weight of 375.81 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID25225583
Molecular FormulaC18H11ClFNO3S
Molecular Weight375.81 g/mol
Exact Mass375.01
IUPAC Name4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C18H11ClFNO3S/c19-12-5-1-3-10(7-12)14-9-25-17(15(14)18(23)24)21-16(22)11-4-2-6-13(20)8-11/h1-9H,(H,21,22)(H,23,24)
InChIKeyBQNPNOGZPYQDTP-UHFFFAOYSA-N
XLogP5.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.81
LogP ≤ 55.16
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-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225581
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
ethane;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid
CID 143950072
2-[(4-fluorobenzoyl)amino]-4-phenylthiophene-3-carboxylic acid
CID 829695
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91389516
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(2-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225004

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 25225583) is 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cccc(Cl)c2)c1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is BQNPNOGZPYQDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFNO3S/c19-12-5-1-3-10(7-12)14-9-25-17(15(14)18(23)24)21-16(22)11-4-2-6-13(20)8-11/h1-9H,(H,21,22)(H,23,24).
What are the key properties of 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 25225583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).