1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile

C30H20N6O2S2 — CID 102521339

IUPAC1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
SMILESCSc1c(C#N)c(-c2ccccc2)c(C#N)c(=O)n1CCn1c(SC)c(C#N)c(-c2ccccc2)c(C#N)c1=O
InChIInChI=1S/C30H20N6O2S2/c1-39-29-23(17-33)25(19-9-5-3-6-10-19)21(15-31)27(37)35(29)13-14-36-28(38)22(16-32)26(20-11-7-4-8-12-20)24(18-34)30(36)40-2/h3-12H,13-14H2,1-2H3
InChIKeyJJINDVGDTNTDIL-UHFFFAOYSA-N
MW560.66 g/mol
LogP4.97
Rot. Bonds7

About 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile

1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile (PubChem CID 102521339) has the molecular formula C30H20N6O2S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
PubChem CID102521339
Molecular FormulaC30H20N6O2S2
Molecular Weight560.66 g/mol
Exact Mass560.11
IUPAC Name1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
SMILESCSc1c(C#N)c(-c2ccccc2)c(C#N)c(=O)n1CCn1c(SC)c(C#N)c(-c2ccccc2)c(C#N)c1=O
InChIInChI=1S/C30H20N6O2S2/c1-39-29-23(17-33)25(19-9-5-3-6-10-19)21(15-31)27(37)35(29)13-14-36-28(38)22(16-32)26(20-11-7-4-8-12-20)24(18-34)30(36)40-2/h3-12H,13-14H2,1-2H3
InChIKeyJJINDVGDTNTDIL-UHFFFAOYSA-N
XLogP4.97
TPSA139.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(3-chloropropyl)-2-oxo-4-phenylquinoline-3-carbonitrile
CID 71568685
2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650
2-amino-1-[4-(2-amino-3,5-dicyano-6-oxo-4-phenyl-1-pyridinyl)phenyl]-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
CID 139225060
1-[2-[2-(5-cyano-6-oxo-2,4-diphenylpyrimidin-1-yl)ethyldisulfanyl]ethyl]-6-oxo-2,4-diphenylpyrimidine-5-carbonitrile
CID 11467992
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile
CID 15145032
3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile
CID 675286
1-methyl-5-methylsulfanyl-4-phenylimidazole
CID 130256791
3,5-dioxo-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 129184944
4-oxo-6-phenyl-1,3-bis(prop-2-enyl)-2-sulfanylidenepyrimidine-5-carbonitrile
CID 15312484
6-amino-1-butyl-2-oxo-4-phenylpyrimidine-5-carbonitrile
CID 101421017
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile?
The IUPAC name of 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile (CID 102521339) is 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile is CSc1c(C#N)c(-c2ccccc2)c(C#N)c(=O)n1CCn1c(SC)c(C#N)c(-c2ccccc2)c(C#N)c1=O.
What is the InChIKey of 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile?
The InChIKey is JJINDVGDTNTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6O2S2/c1-39-29-23(17-33)25(19-9-5-3-6-10-19)21(15-31)27(37)35(29)13-14-36-28(38)22(16-32)26(20-11-7-4-8-12-20)24(18-34)30(36)40-2/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile?
1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile has a molecular weight of 560.66 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dicyano-2-methylsulfanyl-6-oxo-4-phenyl-1-pyridinyl)ethyl]-2-methylsulfanyl-6-oxo-4-phenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 102521339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).