[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate

C20H22N2O6S — CID 70616291

IUPAC[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCSC)C1c1ccccc1C#N
InChIInChI=1S/C20H22N2O6S/c1-12-17(27-19(23)25-3)16(15-8-6-5-7-14(15)11-21)18(13(2)22-12)28-20(24)26-9-10-29-4/h5-8,16,22H,9-10H2,1-4H3
InChIKeyDQKGDLQDHJMDGL-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.01
Rot. Bonds6

About [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate

[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70616291) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70616291
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCSC)C1c1ccccc1C#N
InChIInChI=1S/C20H22N2O6S/c1-12-17(27-19(23)25-3)16(15-8-6-5-7-14(15)11-21)18(13(2)22-12)28-20(24)26-9-10-29-4/h5-8,16,22H,9-10H2,1-4H3
InChIKeyDQKGDLQDHJMDGL-UHFFFAOYSA-N
XLogP4.01
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-cyanophenyl)-5-decoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70472459
[5-(2-chloroethoxycarbonyloxy)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70517266
cyclopentyl [2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-4-(2-nitrophenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70616152
[2,6-dimethyl-4-(2-nitrophenyl)-5-undecoxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70537843
[2,6-dimethyl-5-(2-nitrooxyethoxycarbonyloxy)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70471553
[4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70352309
[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70530262
[5-amino-2,6-dimethyl-4-(3-methylphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70354419
3-O-methyl 5-O-(3-phenylprop-2-enyl) 4-(2-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67937132
[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate
CID 23215646
[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70599384
5-O-ethyl 3-O-propyl 2-amino-4-(2-cyanophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70636448

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70616291) is [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)OCCSC)C1c1ccccc1C#N.
What is the InChIKey of [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is DQKGDLQDHJMDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12-17(27-19(23)25-3)16(15-8-6-5-7-14(15)11-21)18(13(2)22-12)28-20(24)26-9-10-29-4/h5-8,16,22H,9-10H2,1-4H3.
What are the key properties of [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate?
[4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 418.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)-2,6-dimethyl-5-(2-methylsulfanylethoxycarbonyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70616291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).