[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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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).