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

C18H10Cl2FNO3S — CID 25225581

IUPAC4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2Cl)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C18H10Cl2FNO3S/c19-10-4-5-12(14(20)7-10)13-8-26-17(15(13)18(24)25)22-16(23)9-2-1-3-11(21)6-9/h1-8H,(H,22,23)(H,24,25)
InChIKeySNQDCURCBCFYFO-UHFFFAOYSA-N
MW410.25 g/mol
LogP5.81
Rot. Bonds4

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

4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 25225581) has the molecular formula C18H10Cl2FNO3S and a molecular weight of 410.25 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID25225581
Molecular FormulaC18H10Cl2FNO3S
Molecular Weight410.25 g/mol
Exact Mass408.97
IUPAC Name4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2Cl)c1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C18H10Cl2FNO3S/c19-10-4-5-12(14(20)7-10)13-8-26-17(15(13)18(24)25)22-16(23)9-2-1-3-11(21)6-9/h1-8H,(H,22,23)(H,24,25)
InChIKeySNQDCURCBCFYFO-UHFFFAOYSA-N
XLogP5.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.25
LogP ≤ 55.81
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-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
4-(2-chlorophenyl)-2-[(4-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225004
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458019
ethane;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid
CID 143950072
[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91389516
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid
CID 71027929
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 25225581) is 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2Cl)c1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is SNQDCURCBCFYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2FNO3S/c19-10-4-5-12(14(20)7-10)13-8-26-17(15(13)18(24)25)22-16(23)9-2-1-3-11(21)6-9/h1-8H,(H,22,23)(H,24,25).
What are the key properties of 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 410.25 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 25225581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).