2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid

C20H24N2O6S — CID 70082601

About 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid

2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70082601) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 70082601
• Molecular Formula: C20H24N2O6S
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.14
• IUPAC Name: 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCSC(C)C)=C(C)N1
• InChI: InChI=1S/C20H24N2O6S/c1-11(2)29-9-8-28-20(25)17-13(4)21-12(3)16(19(23)24)18(17)14-6-5-7-15(10-14)22(26)27/h5-7,10-11,18,21H,8-9H2,1-4H3,(H,23,24)
• InChIKey: MONJOISKMSGMRP-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid (CID 70082601) is 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid?

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

What is the InChIKey of 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is MONJOISKMSGMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-11(2)29-9-8-28-20(25)17-13(4)21-12(3)16(19(23)24)18(17)14-6-5-7-15(10-14)22(26)27/h5-7,10-11,18,21H,8-9H2,1-4H3,(H,23,24).

What are the key properties of 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid?

2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 420.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70082601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).