Basic information
- Standard SMILES
CCOC(=O)C1=C(C)NC(CS)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1- InChIKey
MEVHWDXEYXJOCX-UHFFFAOYSA-N- Molecular formula
- C19H22N2O6S
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.1198576
Names & identifiers
- Preferred name
- 2-Mercaptomethyl-3,5-dicarboetoxy-4-(m-nitrophenyl)-6-methyl-1,4-dihydropyridine
- IUPAC
- diethyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
Names & synonyms
SCHEMBL7286872MEVHWDXEYXJOCX-UHFFFAOYSA-N2-mercaptomethyl-3,5-dicarboethoxy-4-(m-nitrophenyl) -6-methyl-1,4-dihydropyridine2-mercaptomethyl-3,5-dicarboethoxy-4-(m-nitrophenyl)-6-methyl-1, 4-dihydropyridine2-mercaptomethyl-3,5-dicarboethoxy-4-(m-nitrophenyl)-6-methyl-1,4-dihydropyridine2-mercaptomethyl-3,5-dicarboetoxy-4-(m-nitrophenyl)-6-methyl-1,4-dihydropyridine3,5-dicarboethoxy-4-(m-nitrophenyl)-6-methyl-2-mercaptomethyl-1,4-dihydropyridine3,5-dicarboethoxy-6-methyl-2-(mercaptome-thyl) -4-(m-nitrophenyl)-1,4-dihydropyridine3,5-dicarboethoxy-6-methyl-2-mercaptomethyl-4-(m-nitrophenyl)-1,4-dihydropyridine
Database identifiers
- PubChem CID
- 11675833
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 697
Related reactions
20 records
Linked notes
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