2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate

C22H29N3O7S2 — CID 70415491

About 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate

2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 70415491) has the molecular formula C22H29N3O7S2 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 70415491
• Molecular Formula: C22H29N3O7S2
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.14
• IUPAC Name: 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: CSCCOC(=O)C1=C(C)NC(C)=C(C(=O)CS(=O)(=O)NC(C)C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H29N3O7S2/c1-13(2)24-34(30,31)12-18(26)19-14(3)23-15(4)20(22(27)32-9-10-33-5)21(19)16-7-6-8-17(11-16)25(28)29/h6-8,11,13,21,23-24H,9-10,12H2,1-5H3
• InChIKey: XSQWXUXEAUWBDY-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 144.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
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 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate (CID 70415491) is 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate is CSCCOC(=O)C1=C(C)NC(C)=C(C(=O)CS(=O)(=O)NC(C)C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is XSQWXUXEAUWBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7S2/c1-13(2)24-34(30,31)12-18(26)19-14(3)23-15(4)20(22(27)32-9-10-33-5)21(19)16-7-6-8-17(11-16)25(28)29/h6-8,11,13,21,23-24H,9-10,12H2,1-5H3.

What are the key properties of 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate?

2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanylethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[2-(propan-2-ylsulfamoyl)acetyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70415491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).