methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate

C15H13N3O2S — CID 23875375

IUPACmethyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)cc(-c2ccncc2)c1C#N
InChIInChI=1S/C15H13N3O2S/c1-10-7-12(11-3-5-17-6-4-11)13(8-16)15(18-10)21-9-14(19)20-2/h3-7H,9H2,1-2H3
InChIKeyXSWRWAFCJKWHEL-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.59
Rot. Bonds4

About methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate

methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate (PubChem CID 23875375) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
PubChem CID23875375
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C)cc(-c2ccncc2)c1C#N
InChIInChI=1S/C15H13N3O2S/c1-10-7-12(11-3-5-17-6-4-11)13(8-16)15(18-10)21-9-14(19)20-2/h3-7H,9H2,1-2H3
InChIKeyXSWRWAFCJKWHEL-UHFFFAOYSA-N
XLogP2.59
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[4-(4-bromophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]acetate
CID 10023329
2-butylsulfanyl-6-methyl-4-pyridin-4-ylpyridine-3-carbonitrile
CID 14247363
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3-carbonitrile
CID 4017894
methyl 2-(5-cyano-2,6-diphenylpyrimidin-4-yl)sulfanylacetate
CID 10737300
methyl 2-(4-cyano-6-methylpyrimidin-2-yl)sulfanylacetate
CID 107551396
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 672473
methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
2-[[3-cyano-4-(4-methoxyphenyl)-6-pyridin-3-yl-2-pyridinyl]sulfanyl]acetamide
CID 46242707
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate (CID 23875375) is methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate is COC(=O)CSc1nc(C)cc(-c2ccncc2)c1C#N.
What is the InChIKey of methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is XSWRWAFCJKWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-7-12(11-3-5-17-6-4-11)13(8-16)15(18-10)21-9-14(19)20-2/h3-7H,9H2,1-2H3.
What are the key properties of methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate?
methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 299.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-6-methyl-4-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 23875375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).