(3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine

C20H24N4O4S — CID 16727027

IUPAC(3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
SMILESCN1CCOCC1.COc1ccc([C@H]2C(C#N)=C(S)NC(=O)[C@@H]2C#N)cc1OC
InChIInChI=1S/C15H13N3O3S.C5H11NO/c1-20-11-4-3-8(5-12(11)21-2)13-9(6-16)14(19)18-15(22)10(13)7-17;1-6-2-4-7-5-3-6/h3-5,9,13,22H,1-2H3,(H,18,19);2-5H2,1H3/t9-,13-;/m1./s1
InChIKeyWFKJWTPZBRJOFE-BDROLASLSA-N
MW416.50 g/mol
LogP1.67
Rot. Bonds3

About (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine

(3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine (PubChem CID 16727027) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine.

Molecular Properties

Compound Name(3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
PubChem CID16727027
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name(3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
SMILESCN1CCOCC1.COc1ccc([C@H]2C(C#N)=C(S)NC(=O)[C@@H]2C#N)cc1OC
InChIInChI=1S/C15H13N3O3S.C5H11NO/c1-20-11-4-3-8(5-12(11)21-2)13-9(6-16)14(19)18-15(22)10(13)7-17;1-6-2-4-7-5-3-6/h3-5,9,13,22H,1-2H3,(H,18,19);2-5H2,1H3/t9-,13-;/m1./s1
InChIKeyWFKJWTPZBRJOFE-BDROLASLSA-N
XLogP1.67
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
CID 137227915
4-(3,4-dimethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
CID 85485431
(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 92529031
methyl (3R,4R)-4-(3-bromo-4-methoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126321091
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661896
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 664097
(7S)-7-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2,5-dimethyl-4,7-dihydro-[1,3]oxazolo[5,4-b]pyridine-6-carbonitrile
CID 1261422
methyl (3S,4R)-4-(3-chloro-4-ethoxyphenyl)-5-cyano-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126315442
(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 700735
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 5304675
(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2002008

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The IUPAC name of (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine (CID 16727027) is (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine.
What is the SMILES notation for (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The canonical SMILES for (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine is CN1CCOCC1.COc1ccc([C@H]2C(C#N)=C(S)NC(=O)[C@@H]2C#N)cc1OC.
What is the InChIKey of (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The InChIKey is WFKJWTPZBRJOFE-BDROLASLSA-N. The full InChI is InChI=1S/C15H13N3O3S.C5H11NO/c1-20-11-4-3-8(5-12(11)21-2)13-9(6-16)14(19)18-15(22)10(13)7-17;1-6-2-4-7-5-3-6/h3-5,9,13,22H,1-2H3,(H,18,19);2-5H2,1H3/t9-,13-;/m1./s1.
What are the key properties of (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
(3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine has a molecular weight of 416.50 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine is sourced from PubChem (CID 16727027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).