methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate

C23H21N3O4S — CID 23737086

IUPACmethyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate
SMILESCOC(=O)C1=C(C)C(c2ccccc2[N+](=O)[O-])C(C#N)=C(CSc2ccccc2C)N1
InChIInChI=1S/C23H21N3O4S/c1-14-8-4-7-11-20(14)31-13-18-17(12-24)21(15(2)22(25-18)23(27)30-3)16-9-5-6-10-19(16)26(28)29/h4-11,21,25H,13H2,1-3H3
InChIKeyYEUZSXXBHSKTOM-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.61
Rot. Bonds6

About methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate

methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate (PubChem CID 23737086) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate
PubChem CID23737086
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Namemethyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate
SMILESCOC(=O)C1=C(C)C(c2ccccc2[N+](=O)[O-])C(C#N)=C(CSc2ccccc2C)N1
InChIInChI=1S/C23H21N3O4S/c1-14-8-4-7-11-20(14)31-13-18-17(12-24)21(15(2)22(25-18)23(27)30-3)16-9-5-6-10-19(16)26(28)29/h4-11,21,25H,13H2,1-3H3
InChIKeyYEUZSXXBHSKTOM-UHFFFAOYSA-N
XLogP4.61
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 3793911
methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 134923544
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 10914985
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
dimethyl 1-(2-hydroxyethyl)-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 102146847
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
[5-methoxycarbonyloxy-2-methyl-4-(2-nitrophenyl)-6-propyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70530262
1-carboxyoxypropan-2-yl hydrogen carbonate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 173365526

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate?
The IUPAC name of methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate (CID 23737086) is methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate?
The canonical SMILES for methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate is COC(=O)C1=C(C)C(c2ccccc2[N+](=O)[O-])C(C#N)=C(CSc2ccccc2C)N1.
What is the InChIKey of methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate?
The InChIKey is YEUZSXXBHSKTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-14-8-4-7-11-20(14)31-13-18-17(12-24)21(15(2)22(25-18)23(27)30-3)16-9-5-6-10-19(16)26(28)29/h4-11,21,25H,13H2,1-3H3.
What are the key properties of methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate?
methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate is sourced from PubChem (CID 23737086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).