diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H28N2O8S — CID 70100635

About diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70100635) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70100635
• Molecular Formula: C23H28N2O8S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.16
• IUPAC Name: diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)CSCC1=C(C(=O)OCC)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C(C)N1
• InChI: InChI=1S/C23H28N2O8S/c1-5-31-18(26)13-34-12-17-21(23(28)33-7-3)20(15-8-10-16(11-9-15)25(29)30)19(14(4)24-17)22(27)32-6-2/h8-11,20,24H,5-7,12-13H2,1-4H3
• InChIKey: NQSCMISNKNSBCG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 134.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70100635) is diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)CSCC1=C(C(=O)OCC)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=C(C)N1.

What is the InChIKey of diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is NQSCMISNKNSBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-5-31-18(26)13-34-12-17-21(23(28)33-7-3)20(15-8-10-16(11-9-15)25(29)30)19(14(4)24-17)22(27)32-6-2/h8-11,20,24H,5-7,12-13H2,1-4H3.

What are the key properties of diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 492.55 g/mol, XLogP of 3.23, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70100635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).