4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C19H19ClN3OS+ — CID 5088195

IUPAC4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc[n+](C2C(c3ccc(Cl)cc3)C(C#N)=C(S)NC2(C)O)c1
InChIInChI=1S/C19H18ClN3OS/c1-12-4-3-9-23(11-12)17-16(13-5-7-14(20)8-6-13)15(10-21)18(25)22-19(17,2)24/h3-9,11,16-17,22,24H,1-2H3/p+1
InChIKeyZRMGVQTZOSWLOV-UHFFFAOYSA-O
MW372.90 g/mol
LogP3.24
Rot. Bonds2

About 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 5088195) has the molecular formula C19H19ClN3OS+ and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID5088195
Molecular FormulaC19H19ClN3OS+
Molecular Weight372.90 g/mol
Exact Mass372.09
IUPAC Name4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCc1ccc[n+](C2C(c3ccc(Cl)cc3)C(C#N)=C(S)NC2(C)O)c1
InChIInChI=1S/C19H18ClN3OS/c1-12-4-3-9-23(11-12)17-16(13-5-7-14(20)8-6-13)15(10-21)18(25)22-19(17,2)24/h3-9,11,16-17,22,24H,1-2H3/p+1
InChIKeyZRMGVQTZOSWLOV-UHFFFAOYSA-O
XLogP3.24
TPSA59.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
(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
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
(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
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701
(3R,4S)-4-(4-chlorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110961
(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
(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
CID 7784172
2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-4-pyridin-4-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3532795
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101
(2S,3S,4R)-2-(1-adamantyl)-4-(3,4-dichlorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98500723
(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-3-(3-methylpyridin-1-ium-1-yl)-2-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 99721259

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 5088195) is 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is Cc1ccc[n+](C2C(c3ccc(Cl)cc3)C(C#N)=C(S)NC2(C)O)c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is ZRMGVQTZOSWLOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClN3OS/c1-12-4-3-9-23(11-12)17-16(13-5-7-14(20)8-6-13)15(10-21)18(25)22-19(17,2)24/h3-9,11,16-17,22,24H,1-2H3/p+1.
What are the key properties of 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 372.90 g/mol, XLogP of 3.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 5088195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).