5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile

C17H17N3O3S — CID 12026208

IUPAC5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCCSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H17N3O3S/c1-4-24-17-14(9-18)16(15(11(3)21)10(2)19-17)12-6-5-7-13(8-12)20(22)23/h5-8,16,19H,4H2,1-3H3
InChIKeyQSGHUGBZFLHCRL-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.63
Rot. Bonds5

About 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile

5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 12026208) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
PubChem CID12026208
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
SMILESCCSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C)N1
InChIInChI=1S/C17H17N3O3S/c1-4-24-17-14(9-18)16(15(11(3)21)10(2)19-17)12-6-5-7-13(8-12)20(22)23/h5-8,16,19H,4H2,1-3H3
InChIKeyQSGHUGBZFLHCRL-UHFFFAOYSA-N
XLogP3.63
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
(4R)-5-cyano-2-methyl-6-methylsulfanyl-4-(3-nitrophenyl)-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1133919
(4S)-5-acetyl-4-(4-ethylphenyl)-6-methyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1357682
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
ethyl 2-[4-[6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl]pyridin-1-ium-1-yl]acetate
CID 142081636
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 868181

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile (CID 12026208) is 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile is CCSC1=C(C#N)C(c2cccc([N+](=O)[O-])c2)C(C(C)=O)=C(C)N1.
What is the InChIKey of 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is QSGHUGBZFLHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-4-24-17-14(9-18)16(15(11(3)21)10(2)19-17)12-6-5-7-13(8-12)20(22)23/h5-8,16,19H,4H2,1-3H3.
What are the key properties of 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile?
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 343.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 12026208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).