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

C18H16N4O4S — CID 58739672

IUPACmethyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C#N
InChIInChI=1S/C18H16N4O4S/c1-24-13-5-4-10(6-14(13)25-2)16-11(7-19)17(21)22-18(12(16)8-20)27-9-15(23)26-3/h4-6H,9H2,1-3H3,(H2,21,22)
InChIKeyMAFCLPOTALPMCK-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.36
Rot. Bonds6

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

methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 58739672) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID58739672
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Namemethyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C#N
InChIInChI=1S/C18H16N4O4S/c1-24-13-5-4-10(6-14(13)25-2)16-11(7-19)17(21)22-18(12(16)8-20)27-9-15(23)26-3/h4-6H,9H2,1-3H3,(H2,21,22)
InChIKeyMAFCLPOTALPMCK-UHFFFAOYSA-N
XLogP2.36
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3142260
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-[[6-amino-3,5-dicyano-4-(3-hydroxy-4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
CID 58739506
methyl 2-[[3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetate
CID 23475948
2-[[6-amino-3,5-dicyano-4-(3-ethoxy-4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 135980919
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 135980988
2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4693909
4-[[6-amino-3,5-dicyano-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-pyridinyl]sulfanyl]butane-1-sulfonamide
CID 135981007
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate (CID 58739672) is methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C#N.
What is the InChIKey of methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is MAFCLPOTALPMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-24-13-5-4-10(6-14(13)25-2)16-11(7-19)17(21)22-18(12(16)8-20)27-9-15(23)26-3/h4-6H,9H2,1-3H3,(H2,21,22).
What are the key properties of methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 384.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 58739672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).