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

C18H15Cl2F2NO3S — CID 177238905

IUPACethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2C2CC2)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C18H15Cl2F2NO3S/c1-2-26-17(25)14-12(8-13(18(20,21)22)23-16(14)24)27-15-10(9-6-7-9)4-3-5-11(15)19/h3-5,8-9H,2,6-7H2,1H3,(H,23,24)
InChIKeyWDUAPKUEKGHSEE-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.52
Rot. Bonds6

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

ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 177238905) has the molecular formula C18H15Cl2F2NO3S and a molecular weight of 434.29 g/mol. Its IUPAC name is ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID177238905
Molecular FormulaC18H15Cl2F2NO3S
Molecular Weight434.29 g/mol
Exact Mass433.01
IUPAC Nameethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(Sc2c(Cl)cccc2C2CC2)cc(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C18H15Cl2F2NO3S/c1-2-26-17(25)14-12(8-13(18(20,21)22)23-16(14)24)27-15-10(9-6-7-9)4-3-5-11(15)19/h3-5,8-9H,2,6-7H2,1H3,(H,23,24)
InChIKeyWDUAPKUEKGHSEE-UHFFFAOYSA-N
XLogP5.52
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate (CID 177238905) is ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(Sc2c(Cl)cccc2C2CC2)cc(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is WDUAPKUEKGHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F2NO3S/c1-2-26-17(25)14-12(8-13(18(20,21)22)23-16(14)24)27-15-10(9-6-7-9)4-3-5-11(15)19/h3-5,8-9H,2,6-7H2,1H3,(H,23,24).
What are the key properties of ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate?
ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 434.29 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-6-cyclopropylphenyl)sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 177238905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).