methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate

C16H14N2O3S — CID 1471657

IUPACmethyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(Sc2ccc(OC)cc2)nc1C
InChIInChI=1S/C16H14N2O3S/c1-10-14(16(19)21-3)8-11(9-17)15(18-10)22-13-6-4-12(20-2)5-7-13/h4-8H,1-3H3
InChIKeyWVBBGSFAFHOQEV-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.21
Rot. Bonds4

About methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate

methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate (PubChem CID 1471657) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate
PubChem CID1471657
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(Sc2ccc(OC)cc2)nc1C
InChIInChI=1S/C16H14N2O3S/c1-10-14(16(19)21-3)8-11(9-17)15(18-10)22-13-6-4-12(20-2)5-7-13/h4-8H,1-3H3
InChIKeyWVBBGSFAFHOQEV-UHFFFAOYSA-N
XLogP3.21
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239
methyl 5-cyano-2-methyl-6-phenoxypyridine-3-carboxylate
CID 1471661
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 18171823
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60707160
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6-dimethylpyridine-3-carbonitrile
CID 22333224
2-methoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879038
methyl 4,5-dimethoxy-2-(4-methoxyphenyl)sulfanylbenzoate
CID 146311234
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
5-acetyl-6-methyl-2-(phenoxymethylsulfanyl)pyridine-3-carbonitrile
CID 912275
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate (CID 1471657) is methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate is COC(=O)c1cc(C#N)c(Sc2ccc(OC)cc2)nc1C.
What is the InChIKey of methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate?
The InChIKey is WVBBGSFAFHOQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-14(16(19)21-3)8-11(9-17)15(18-10)22-13-6-4-12(20-2)5-7-13/h4-8H,1-3H3.
What are the key properties of methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate?
methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-(4-methoxyphenyl)sulfanyl-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 1471657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).