(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile

C17H13N3O3S — CID 7336636

IUPAC(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
SMILESC#CSC1=C(C#N)[C@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)C(C)=N1
InChIInChI=1S/C17H13N3O3S/c1-4-24-17-13(9-18)16(15(11(3)21)10(2)19-17)12-7-5-6-8-14(12)20(22)23/h1,5-8,15-16H,2-3H3/t15?,16-/m0/s1
InChIKeyTVTQOQTXQIDLEN-LYKKTTPLSA-N
MW339.38 g/mol
LogP3.42
Rot. Bonds4

About (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile

(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile (PubChem CID 7336636) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
PubChem CID7336636
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
SMILESC#CSC1=C(C#N)[C@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)C(C)=N1
InChIInChI=1S/C17H13N3O3S/c1-4-24-17-13(9-18)16(15(11(3)21)10(2)19-17)12-7-5-6-8-14(12)20(22)23/h1,5-8,15-16H,2-3H3/t15?,16-/m0/s1
InChIKeyTVTQOQTXQIDLEN-LYKKTTPLSA-N
XLogP3.42
TPSA96.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_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
2-[[(4S)-3-cyano-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetic acid
CID 7080020
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 56925590
5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3-carboxylic acid
CID 57190585
(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide
CID 7154893
2,3,5,6-tetramethyl-4-(2-nitrophenyl)-3,4-dihydropyridine
CID 56631080
4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 5222990
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
1-[4-(2-nitrophenyl)cyclohexyl]ethanone
CID 66545564
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132

Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile?
The IUPAC name of (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile (CID 7336636) is (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile.
What is the SMILES notation for (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile?
The canonical SMILES for (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile is C#CSC1=C(C#N)[C@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)C(C)=N1.
What is the InChIKey of (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile?
The InChIKey is TVTQOQTXQIDLEN-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-4-24-17-13(9-18)16(15(11(3)21)10(2)19-17)12-7-5-6-8-14(12)20(22)23/h1,5-8,15-16H,2-3H3/t15?,16-/m0/s1.
What are the key properties of (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile?
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile has a molecular weight of 339.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 7336636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).