(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile

C19H21N3O4S — CID 7458785

IUPAC(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile
SMILESCCOCCSC1=NC(C)=C(C(C)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1C#N
InChIInChI=1S/C19H21N3O4S/c1-4-26-8-9-27-19-16(11-20)18(17(13(3)23)12(2)21-19)14-6-5-7-15(10-14)22(24)25/h5-7,10,16,18H,4,8-9H2,1-3H3/t16?,18-/m0/s1
InChIKeyINWBBKJXXBBSGM-DAFXYXGESA-N
MW387.46 g/mol
LogP3.86
Rot. Bonds7

About (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile

(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile (PubChem CID 7458785) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile
PubChem CID7458785
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile
SMILESCCOCCSC1=NC(C)=C(C(C)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1C#N
InChIInChI=1S/C19H21N3O4S/c1-4-26-8-9-27-19-16(11-20)18(17(13(3)23)12(2)21-19)14-6-5-7-15(10-14)22(24)25/h5-7,10,16,18H,4,8-9H2,1-3H3/t16?,18-/m0/s1
InChIKeyINWBBKJXXBBSGM-DAFXYXGESA-N
XLogP3.86
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458754
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7458714
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
2-ethoxyethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065526
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
5-O-(3,3-diphenylpropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937167
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile (CID 7458785) is (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile is CCOCCSC1=NC(C)=C(C(C)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1C#N.
What is the InChIKey of (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is INWBBKJXXBBSGM-DAFXYXGESA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-4-26-8-9-27-19-16(11-20)18(17(13(3)23)12(2)21-19)14-6-5-7-15(10-14)22(24)25/h5-7,10,16,18H,4,8-9H2,1-3H3/t16?,18-/m0/s1.
What are the key properties of (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile?
(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 387.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 7458785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).