methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate

C19H17ClN2O5S — CID 2745663

IUPACmethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C(OC)OC
InChIInChI=1S/C19H17ClN2O5S/c1-25-18(24)14-8-12(9-21)17(22-16(14)19(26-2)27-3)28-10-15(23)11-4-6-13(20)7-5-11/h4-8,19H,10H2,1-3H3
InChIKeyZFMKXVGLPPVAFB-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.66
Rot. Bonds8

About methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate

methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate (PubChem CID 2745663) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate
PubChem CID2745663
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Namemethyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C(OC)OC
InChIInChI=1S/C19H17ClN2O5S/c1-25-18(24)14-8-12(9-21)17(22-16(14)19(26-2)27-3)28-10-15(23)11-4-6-13(20)7-5-11/h4-8,19H,10H2,1-3H3
InChIKeyZFMKXVGLPPVAFB-UHFFFAOYSA-N
XLogP3.66
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-cyano-2-(dimethoxymethyl)-6-prop-2-ynylsulfanylpyridine-3-carboxylate
CID 2745668
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
3-cyano-6-(dimethoxymethyl)-5-methoxycarbonylpyridine-2-thiolate
CID 6927268
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethoxyquinoline-3-carbonitrile
CID 43812448
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
6-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 3207581
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile
CID 865645
6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812600
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130071371
6-ethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1207114

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate (CID 2745663) is methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate is COC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc1C(OC)OC.
What is the InChIKey of methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate?
The InChIKey is ZFMKXVGLPPVAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c1-25-18(24)14-8-12(9-21)17(22-16(14)19(26-2)27-3)28-10-15(23)11-4-6-13(20)7-5-11/h4-8,19H,10H2,1-3H3.
What are the key properties of methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate?
methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate has a molecular weight of 420.87 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-cyano-2-(dimethoxymethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2745663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).