bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C25H34N2O6S2 — CID 4073664

About bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4073664) has the molecular formula C25H34N2O6S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 4073664
• Molecular Formula: C25H34N2O6S2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.19
• IUPAC Name: bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCSC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCSC(C)C)=C(C)N1
• InChI: InChI=1S/C25H34N2O6S2/c1-15(2)34-12-10-32-24(28)21-17(5)26-18(6)22(25(29)33-11-13-35-16(3)4)23(21)19-8-7-9-20(14-19)27(30)31/h7-9,14-16,23,26H,10-13H2,1-6H3
• InChIKey: ABOBLOURSQFCDM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 4073664) is bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCSC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCSC(C)C)=C(C)N1.

What is the InChIKey of bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is ABOBLOURSQFCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S2/c1-15(2)34-12-10-32-24(28)21-17(5)26-18(6)22(25(29)33-11-13-35-16(3)4)23(21)19-8-7-9-20(14-19)27(30)31/h7-9,14-16,23,26H,10-13H2,1-6H3.

What are the key properties of bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 522.69 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4073664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).