methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate

C16H12N4O3S — CID 58739832

IUPACmethyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(C#N)c(-c2cccc(O)c2)c1C#N
InChIInChI=1S/C16H12N4O3S/c1-23-13(22)8-24-16-12(7-18)14(11(6-17)15(19)20-16)9-3-2-4-10(21)5-9/h2-5,21H,8H2,1H3,(H2,19,20)
InChIKeyHCRWHLQULYUOLO-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 58739832) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID58739832
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Namemethyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(C#N)c(-c2cccc(O)c2)c1C#N
InChIInChI=1S/C16H12N4O3S/c1-23-13(22)8-24-16-12(7-18)14(11(6-17)15(19)20-16)9-3-2-4-10(21)5-9/h2-5,21H,8H2,1H3,(H2,19,20)
InChIKeyHCRWHLQULYUOLO-UHFFFAOYSA-N
XLogP2.04
TPSA133.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
2-amino-6-[2-(3-chloro-5-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 142055147
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739970
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
ethyl 4-[[6-amino-4-(3-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 58739543
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
5,6-diamino-4-(3-hydroxyphenyl)-2-(2-hydroxypropylsulfanyl)pyridine-3-carbonitrile
CID 71027837
2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739751
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1243855
2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 4261834
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate (CID 58739832) is methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1nc(N)c(C#N)c(-c2cccc(O)c2)c1C#N.
What is the InChIKey of methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is HCRWHLQULYUOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-23-13(22)8-24-16-12(7-18)14(11(6-17)15(19)20-16)9-3-2-4-10(21)5-9/h2-5,21H,8H2,1H3,(H2,19,20).
What are the key properties of methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 340.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 58739832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).