(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

C18H17ClN3OS+ — CID 28958742

IUPAC(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
SMILESC[C@]1(O)NC(S)=C(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H]1[n+]1ccccc1
InChIInChI=1S/C18H16ClN3OS/c1-18(23)16(22-9-3-2-4-10-22)15(14(11-20)17(24)21-18)12-5-7-13(19)8-6-12/h2-10,15-16,21,23H,1H3/p+1/t15-,16+,18-/m1/s1
InChIKeyUUHKKRHAOIPVPD-SOLBZPMBSA-O
MW358.87 g/mol
LogP2.93
Rot. Bonds2

About (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

(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 (PubChem CID 28958742) has the molecular formula C18H17ClN3OS+ and a molecular weight of 358.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID28958742
Molecular FormulaC18H17ClN3OS+
Molecular Weight358.87 g/mol
Exact Mass358.08
IUPAC Name(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
SMILESC[C@]1(O)NC(S)=C(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H]1[n+]1ccccc1
InChIInChI=1S/C18H16ClN3OS/c1-18(23)16(22-9-3-2-4-10-22)15(14(11-20)17(24)21-18)12-5-7-13(19)8-6-12/h2-10,15-16,21,23H,1H3/p+1/t15-,16+,18-/m1/s1
InChIKeyUUHKKRHAOIPVPD-SOLBZPMBSA-O
XLogP2.93
TPSA59.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.93
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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Launch Full Analysis

Related Compounds

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
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
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701
(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
(3R,4S)-4-(4-chlorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110961
(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
CID 7784172
(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)-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
(3R,4S)-4-(4-fluorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110959
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
(2R,3R,4R)-6-(1-cyano-2-iminoethenyl)-2-hydroxy-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98614124
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(O)NC(S)=C(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H]1[n+]1ccccc1.
What is the InChIKey of (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?
The InChIKey is UUHKKRHAOIPVPD-SOLBZPMBSA-O. The full InChI is InChI=1S/C18H16ClN3OS/c1-18(23)16(22-9-3-2-4-10-22)15(14(11-20)17(24)21-18)12-5-7-13(19)8-6-12/h2-10,15-16,21,23H,1H3/p+1/t15-,16+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.87 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 28958742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).