5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C29H31Cl2NO4S — CID 54370819

About 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54370819) has the molecular formula C29H31Cl2NO4S and a molecular weight of 560.54 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54370819
• Molecular Formula: C29H31Cl2NO4S
• Molecular Weight: 560.54 g/mol
• Exact Mass: 559.14
• IUPAC Name: 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: C=CCOC(=O)C1C(C)=NC(CSCc2ccccc2)=C(C(=O)OC(C)(C)C)C1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H31Cl2NO4S/c1-6-15-35-27(33)23-18(2)32-22(17-37-16-19-11-8-7-9-12-19)25(28(34)36-29(3,4)5)24(23)20-13-10-14-21(30)26(20)31/h6-14,23-24H,1,15-17H2,2-5H3
• InChIKey: UTBIQSCDUVSEFY-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 64.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54370819) is 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1C(C)=NC(CSCc2ccccc2)=C(C(=O)OC(C)(C)C)C1c1cccc(Cl)c1Cl.

What is the InChIKey of 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is UTBIQSCDUVSEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2NO4S/c1-6-15-35-27(33)23-18(2)32-22(17-37-16-19-11-8-7-9-12-19)25(28(34)36-29(3,4)5)24(23)20-13-10-14-21(30)26(20)31/h6-14,23-24H,1,15-17H2,2-5H3.

What are the key properties of 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 560.54 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 3-O-prop-2-enyl 6-(benzylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54370819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).