2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

C18H10Cl2FNO3S — CID 71009877

IUPAC2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1Cl
InChIInChI=1S/C18H10Cl2FNO3S/c19-10-3-1-9(2-4-10)13-8-26-17(15(13)18(24)25)22-16(23)12-7-11(21)5-6-14(12)20/h1-8H,(H,22,23)(H,24,25)
InChIKeyYOYJIAIEFRYAAG-UHFFFAOYSA-N
MW410.25 g/mol
LogP5.81
Rot. Bonds4

About 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 71009877) has the molecular formula C18H10Cl2FNO3S and a molecular weight of 410.25 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID71009877
Molecular FormulaC18H10Cl2FNO3S
Molecular Weight410.25 g/mol
Exact Mass408.97
IUPAC Name2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1Cl
InChIInChI=1S/C18H10Cl2FNO3S/c19-10-3-1-9(2-4-10)13-8-26-17(15(13)18(24)25)22-16(23)12-7-11(21)5-6-14(12)20/h1-8H,(H,22,23)(H,24,25)
InChIKeyYOYJIAIEFRYAAG-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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid (CID 71009877) is 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(F)ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is YOYJIAIEFRYAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2FNO3S/c19-10-3-1-9(2-4-10)13-8-26-17(15(13)18(24)25)22-16(23)12-7-11(21)5-6-14(12)20/h1-8H,(H,22,23)(H,24,25).
What are the key properties of 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid?
2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)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 2-[(2-chloro-5-fluorobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 71009877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).