5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate

C18H16N4O3S — CID 5088701

IUPAC5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
SMILESCC1(O)NC([S-])=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C1[n+]1ccccc1
InChIInChI=1S/C18H16N4O3S/c1-18(23)16(21-9-3-2-4-10-21)15(14(11-19)17(26)20-18)12-5-7-13(8-6-12)22(24)25/h2-10,15-16,20,23H,1H3
InChIKeyQXBKQUPTXPQJTF-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.80
Rot. Bonds3

About 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate

5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate (PubChem CID 5088701) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate.

Molecular Properties

Compound Name5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
PubChem CID5088701
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
SMILESCC1(O)NC([S-])=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C1[n+]1ccccc1
InChIInChI=1S/C18H16N4O3S/c1-18(23)16(21-9-3-2-4-10-21)15(14(11-19)17(26)20-18)12-5-7-13(8-6-12)22(24)25/h2-10,15-16,20,23H,1H3
InChIKeyQXBKQUPTXPQJTF-UHFFFAOYSA-N
XLogP1.80
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-cyclopropyl-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-6-thiolate
CID 3366540
(2R,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 28958742
4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088194
(2S,3S,4R)-4-(4-fluorophenyl)-2-hydroxy-2-(4-methylphenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1243407
(2S,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98044672
(3S,4R,5R,6S)-6-cyclopropyl-6-hydroxy-5-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-2-sulfanylidenepiperidine-3-carbonitrile
CID 7206427
(2S,3S,4R)-4-(4-bromophenyl)-2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1043525
6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 11173356
(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7312985
2-methyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 4113692
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101
methyl 5-cyano-6-(dimethylamino)-2-hydroxy-2-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 134876100

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate?
The IUPAC name of 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate (CID 5088701) is 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate.
What is the SMILES notation for 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate?
The canonical SMILES for 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate is CC1(O)NC([S-])=C(C#N)C(c2ccc([N+](=O)[O-])cc2)C1[n+]1ccccc1.
What is the InChIKey of 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate?
The InChIKey is QXBKQUPTXPQJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-18(23)16(21-9-3-2-4-10-21)15(14(11-19)17(26)20-18)12-5-7-13(8-6-12)22(24)25/h2-10,15-16,20,23H,1H3.
What are the key properties of 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate?
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate has a molecular weight of 368.42 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate is sourced from PubChem (CID 5088701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).