5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H33N3O6S — CID 70485571

About 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70485571) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70485571
• Molecular Formula: C31H33N3O6S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.21
• IUPAC Name: 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC(c2cccs2)C(C)N(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H33N3O6S/c1-19-26(30(35)39-5)28(23-13-9-14-24(17-23)34(37)38)27(20(2)32-19)31(36)40-29(25-15-10-16-41-25)21(3)33(4)18-22-11-7-6-8-12-22/h6-17,21,28-29,32H,18H2,1-5H3
• InChIKey: MYMWTGCOHTYNIM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70485571) is 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(c2cccs2)C(C)N(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is MYMWTGCOHTYNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-19-26(30(35)39-5)28(23-13-9-14-24(17-23)34(37)38)27(20(2)32-19)31(36)40-29(25-15-10-16-41-25)21(3)33(4)18-22-11-7-6-8-12-22/h6-17,21,28-29,32H,18H2,1-5H3.

What are the key properties of 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 575.69 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[benzyl(methyl)amino]-1-thiophen-2-ylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70485571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).