4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid

C18H12Cl2N2O3S — CID 58191197

IUPAC4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)c(Cl)n1
InChIInChI=1S/C18H12Cl2N2O3S/c1-9-2-7-12(16(20)21-9)17(23)22-13-8-26-15(14(13)18(24)25)10-3-5-11(19)6-4-10/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyRMGYVVJZGGWLOP-UHFFFAOYSA-N
MW407.28 g/mol
LogP5.38
Rot. Bonds4

About 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid

4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid (PubChem CID 58191197) has the molecular formula C18H12Cl2N2O3S and a molecular weight of 407.28 g/mol. Its IUPAC name is 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid
PubChem CID58191197
Molecular FormulaC18H12Cl2N2O3S
Molecular Weight407.28 g/mol
Exact Mass405.99
IUPAC Name4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)c(Cl)n1
InChIInChI=1S/C18H12Cl2N2O3S/c1-9-2-7-12(16(20)21-9)17(23)22-13-8-26-15(14(13)18(24)25)10-3-5-11(19)6-4-10/h2-8H,1H3,(H,22,23)(H,24,25)
InChIKeyRMGYVVJZGGWLOP-UHFFFAOYSA-N
XLogP5.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.28
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid (CID 58191197) is 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid is Cc1ccc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2C(=O)O)c(Cl)n1.
What is the InChIKey of 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is RMGYVVJZGGWLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3S/c1-9-2-7-12(16(20)21-9)17(23)22-13-8-26-15(14(13)18(24)25)10-3-5-11(19)6-4-10/h2-8H,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid?
4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 407.28 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-methylpyridine-3-carbonyl)amino]-2-(4-chlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).