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

C23H21N3O4S — CID 3793911

IUPACmethyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(SCc2ccccc2C)=C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O4S/c1-14-8-4-5-9-16(14)13-31-22-18(12-24)21(20(15(2)25-22)23(27)30-3)17-10-6-7-11-19(17)26(28)29/h4-11,21,25H,13H2,1-3H3
InChIKeySTDYGARCDAQAQV-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.71
Rot. Bonds6

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

methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 3793911) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID3793911
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Namemethyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(SCc2ccccc2C)=C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O4S/c1-14-8-4-5-9-16(14)13-31-22-18(12-24)21(20(15(2)25-22)23(27)30-3)17-10-6-7-11-19(17)26(28)29/h4-11,21,25H,13H2,1-3H3
InChIKeySTDYGARCDAQAQV-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
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-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 134923544
methyl 5-cyano-3-methyl-6-[(2-methylphenyl)sulfanylmethyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-2-carboxylate
CID 23737086
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
2-methoxyethyl (4S)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 98368090
methyl 5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 2941805
3-O-methyl 5-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10364866
2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2961972
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51459628
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
(4R)-5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98385402
prop-2-enyl (4S)-5-cyano-2-methyl-6-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28868940
methyl 5-(furan-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70465706

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 3793911) is methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(SCc2ccccc2C)=C(C#N)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is STDYGARCDAQAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-14-8-4-5-9-16(14)13-31-22-18(12-24)21(20(15(2)25-22)23(27)30-3)17-10-6-7-11-19(17)26(28)29/h4-11,21,25H,13H2,1-3H3.
What are the key properties of methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3793911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).