methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate

C16H15N3O2S — CID 44623229

IUPACmethyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1N
InChIInChI=1S/C16H15N3O2S/c1-10-13(16(20)21-2)14(18)12(8-17)15(19-10)22-9-11-6-4-3-5-7-11/h3-7H,9H2,1-2H3,(H2,18,19)
InChIKeyXJYFPGBYPZIPHI-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.92
Rot. Bonds4

About methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate

methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 44623229) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID44623229
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1N
InChIInChI=1S/C16H15N3O2S/c1-10-13(16(20)21-2)14(18)12(8-17)15(19-10)22-9-11-6-4-3-5-7-11/h3-7H,9H2,1-2H3,(H2,18,19)
InChIKeyXJYFPGBYPZIPHI-UHFFFAOYSA-N
XLogP2.92
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-5-cyano-2-methyl-6-phenoxypyridine-3-carboxylate
CID 45104903
methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate
CID 163542495
methyl 5,6-diamino-4-cyano-2-methylpyridine-3-carboxylate
CID 20703479
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
3-[(3-amino-5-cyano-2-methoxycarbonyl-1-methyl-4-phenylpyrrolo[2,3-b]pyridin-6-yl)sulfanylmethyl]benzoic acid
CID 58097274
4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 23007756
2-[6-benzylsulfanyl-5-cyano-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 16751205
methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
CID 5347047
N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7489605
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 100775962

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate (CID 44623229) is methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate is COC(=O)c1c(C)nc(SCc2ccccc2)c(C#N)c1N.
What is the InChIKey of methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is XJYFPGBYPZIPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-13(16(20)21-2)14(18)12(8-17)15(19-10)22-9-11-6-4-3-5-7-11/h3-7H,9H2,1-2H3,(H2,18,19).
What are the key properties of methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate?
methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 44623229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).