2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile

C23H18N4O2S — CID 58739635

IUPAC2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)cc1
InChIInChI=1S/C23H18N4O2S/c1-14-3-5-16(6-4-14)21-18(11-24)22(26)27-23(19(21)12-25)30-13-20(28)15-7-9-17(29-2)10-8-15/h3-10H,13H2,1-2H3,(H2,26,27)
InChIKeyZSHKVBLEMWOCKM-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.37
Rot. Bonds6

About 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739635) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
PubChem CID58739635
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)cc1
InChIInChI=1S/C23H18N4O2S/c1-14-3-5-16(6-4-14)21-18(11-24)22(26)27-23(19(21)12-25)30-13-20(28)15-7-9-17(29-2)10-8-15/h3-10H,13H2,1-2H3,(H2,26,27)
InChIKeyZSHKVBLEMWOCKM-UHFFFAOYSA-N
XLogP4.37
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3,5-dicarbonitrile;ethane
CID 142055219
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739426
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739873
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739979
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 2213614

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile (CID 58739635) is 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccc(C)cc3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is ZSHKVBLEMWOCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-14-3-5-16(6-4-14)21-18(11-24)22(26)27-23(19(21)12-25)30-13-20(28)15-7-9-17(29-2)10-8-15/h3-10H,13H2,1-2H3,(H2,26,27).
What are the key properties of 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 414.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).