4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

C16H11Cl2F2NO3S — CID 177238620

About 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238620) has the molecular formula C16H11Cl2F2NO3S and a molecular weight of 406.24 g/mol. Its IUPAC name is 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
• PubChem CID: 177238620
• Molecular Formula: C16H11Cl2F2NO3S
• Molecular Weight: 406.24 g/mol
• Exact Mass: 404.98
• IUPAC Name: 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
• SMILES: O=C(O)c1c(Sc2c(Cl)cccc2C2CC2)cc(C(F)(F)Cl)[nH]c1=O
• InChI: InChI=1S/C16H11Cl2F2NO3S/c17-9-3-1-2-8(7-4-5-7)13(9)25-10-6-11(16(18,19)20)21-14(22)12(10)15(23)24/h1-3,6-7H,4-5H2,(H,21,22)(H,23,24)
• InChIKey: JZSDFSVPNZPALY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 70.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.24
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?

The IUPAC name of 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238620) is 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

What is the SMILES notation for 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?

The canonical SMILES for 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1c(Sc2c(Cl)cccc2C2CC2)cc(C(F)(F)Cl)[nH]c1=O.

What is the InChIKey of 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?

The InChIKey is JZSDFSVPNZPALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2NO3S/c17-9-3-1-2-8(7-4-5-7)13(9)25-10-6-11(16(18,19)20)21-14(22)12(10)15(23)24/h1-3,6-7H,4-5H2,(H,21,22)(H,23,24).

What are the key properties of 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?

4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 406.24 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).