2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide

C17H16N4O4S — CID 7458714

IUPAC2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC(=O)C1C(C)=NC(SCC(N)=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O4S/c1-9-15(10(2)22)16(11-4-3-5-12(6-11)21(24)25)13(7-18)17(20-9)26-8-14(19)23/h3-6,15-16H,8H2,1-2H3,(H2,19,23)/t15?,16-/m1/s1
InChIKeyMZNOHMJCGUIRSG-OEMAIJDKSA-N
MW372.41 g/mol
LogP2.31
Rot. Bonds6

About 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide

2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide (PubChem CID 7458714) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
PubChem CID7458714
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC(=O)C1C(C)=NC(SCC(N)=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O4S/c1-9-15(10(2)22)16(11-4-3-5-12(6-11)21(24)25)13(7-18)17(20-9)26-8-14(19)23/h3-6,15-16H,8H2,1-2H3,(H2,19,23)/t15?,16-/m1/s1
InChIKeyMZNOHMJCGUIRSG-OEMAIJDKSA-N
XLogP2.31
TPSA139.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.31
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

(4R)-3-acetyl-6-benzylsulfanyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7458878
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
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
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
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
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
ethyl 2-[[5-cyano-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3776931
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7336636
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide (CID 7458714) is 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide is CC(=O)C1C(C)=NC(SCC(N)=O)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide?
The InChIKey is MZNOHMJCGUIRSG-OEMAIJDKSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-9-15(10(2)22)16(11-4-3-5-12(6-11)21(24)25)13(7-18)17(20-9)26-8-14(19)23/h3-6,15-16H,8H2,1-2H3,(H2,19,23)/t15?,16-/m1/s1.
What are the key properties of 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide?
2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide has a molecular weight of 372.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-3-acetyl-5-cyano-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 7458714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).