[5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium

C20H24N4O4S — CID 137227915

IUPAC[5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
SMILESCOc1ccc(C2C(=C=[N-])C(=S)NC(=O)C2C#N)cc1OC.C[NH+]1CCOCC1
InChIInChI=1S/C15H12N3O3S.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/h3-5,9,13H,1-2H3,(H,18,19,22);2-5H2,1H3/q-1;/p+1
InChIKeyBWXQZTGHDMSFLP-UHFFFAOYSA-O
MW416.50 g/mol
LogP0.08
Rot. Bonds3

About [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium

[5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium (PubChem CID 137227915) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium.

Molecular Properties

Compound Name[5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
PubChem CID137227915
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name[5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
SMILESCOc1ccc(C2C(=C=[N-])C(=S)NC(=O)C2C#N)cc1OC.C[NH+]1CCOCC1
InChIInChI=1S/C15H12N3O3S.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/h3-5,9,13H,1-2H3,(H,18,19,22);2-5H2,1H3/q-1;/p+1
InChIKeyBWXQZTGHDMSFLP-UHFFFAOYSA-O
XLogP0.08
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
CID 16727027
(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 92529031
[5-[(2-methoxyphenyl)carbamoyl]-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
CID 135549485
4-(3,4-dimethoxyphenyl)-3-(iminomethylidene)-7,7-dimethyl-2-sulfanylidene-1,4,6,8-tetrahydroquinolin-5-one
CID 176519228
(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
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225
3-(3,4-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352701
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
4-(3,4-dimethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
CID 85485431
methyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 3103530
4-(3,4-dimethoxyphenyl)-1,3,4,7-tetrahydrofuro[3,4-d]pyrimidine-2,5-dione
CID 3467312

Frequently Asked Questions

What is the IUPAC name of [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium?
The IUPAC name of [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium (CID 137227915) is [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium.
What is the SMILES notation for [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium?
The canonical SMILES for [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium is COc1ccc(C2C(=C=[N-])C(=S)NC(=O)C2C#N)cc1OC.C[NH+]1CCOCC1.
What is the InChIKey of [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium?
The InChIKey is BWXQZTGHDMSFLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N3O3S.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/h3-5,9,13H,1-2H3,(H,18,19,22);2-5H2,1H3/q-1;/p+1.
What are the key properties of [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium?
[5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium has a molecular weight of 416.50 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium is sourced from PubChem (CID 137227915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).