diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H26N4O6S — CID 19796455

About diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19796455) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 19796455
• Molecular Formula: C22H26N4O6S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.16
• IUPAC Name: diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(CSC2=NCCN2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H26N4O6S/c1-4-31-20(27)17-13(3)25-16(12-33-22-23-9-10-24-22)19(21(28)32-5-2)18(17)14-7-6-8-15(11-14)26(29)30/h6-8,11,18,25H,4-5,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: FRHAHOKQSJVXQX-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19796455) is diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CSC2=NCCN2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is FRHAHOKQSJVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-4-31-20(27)17-13(3)25-16(12-33-22-23-9-10-24-22)19(21(28)32-5-2)18(17)14-7-6-8-15(11-14)26(29)30/h6-8,11,18,25H,4-5,9-10,12H2,1-3H3,(H,23,24).

What are the key properties of diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19796455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).