3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H20N2O6S — CID 46888042

IUPAC3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccs2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O6S/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)29-11-16-8-5-9-30-16/h4-10,19,22H,11H2,1-3H3
InChIKeyHUCHXYSMXCKWIP-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.81
Rot. Bonds6

About 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46888042) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46888042
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Name3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccs2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O6S/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)29-11-16-8-5-9-30-16/h4-10,19,22H,11H2,1-3H3
InChIKeyHUCHXYSMXCKWIP-UHFFFAOYSA-N
XLogP3.81
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46888042) is 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cccs2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HUCHXYSMXCKWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-12-17(20(24)28-3)19(14-6-4-7-15(10-14)23(26)27)18(13(2)22-12)21(25)29-11-16-8-5-9-30-16/h4-10,19,22H,11H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 428.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-(thiophen-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46888042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).