(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate

C27H19ClFN3OS — CID 5284721

IUPAC(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate
SMILESN#CC1=C([S-])N[C@@](O)(c2ccccc2)[C@H]([n+]2cccc3cc(Cl)ccc32)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H19ClFN3OS/c28-20-10-13-23-18(15-20)5-4-14-32(23)25-24(17-8-11-21(29)12-9-17)22(16-30)26(34)31-27(25,33)19-6-2-1-3-7-19/h1-15,24-25,31,33H/t24-,25+,27+/m0/s1
InChIKeySURHRMXIRQVTFB-ZWEKWIFMSA-N
MW487.99 g/mol
LogP4.98
Rot. Bonds3

About (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate

(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate (PubChem CID 5284721) has the molecular formula C27H19ClFN3OS and a molecular weight of 487.99 g/mol. Its IUPAC name is (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate.

Molecular Properties

Compound Name(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate
PubChem CID5284721
Molecular FormulaC27H19ClFN3OS
Molecular Weight487.99 g/mol
Exact Mass487.09
IUPAC Name(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate
SMILESN#CC1=C([S-])N[C@@](O)(c2ccccc2)[C@H]([n+]2cccc3cc(Cl)ccc32)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H19ClFN3OS/c28-20-10-13-23-18(15-20)5-4-14-32(23)25-24(17-8-11-21(29)12-9-17)22(16-30)26(34)31-27(25,33)19-6-2-1-3-7-19/h1-15,24-25,31,33H/t24-,25+,27+/m0/s1
InChIKeySURHRMXIRQVTFB-ZWEKWIFMSA-N
XLogP4.98
TPSA59.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate?
The IUPAC name of (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate (CID 5284721) is (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate.
What is the SMILES notation for (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate?
The canonical SMILES for (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate is N#CC1=C([S-])N[C@@](O)(c2ccccc2)[C@H]([n+]2cccc3cc(Cl)ccc32)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate?
The InChIKey is SURHRMXIRQVTFB-ZWEKWIFMSA-N. The full InChI is InChI=1S/C27H19ClFN3OS/c28-20-10-13-23-18(15-20)5-4-14-32(23)25-24(17-8-11-21(29)12-9-17)22(16-30)26(34)31-27(25,33)19-6-2-1-3-7-19/h1-15,24-25,31,33H/t24-,25+,27+/m0/s1.
What are the key properties of (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate?
(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate has a molecular weight of 487.99 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-6-thiolate is sourced from PubChem (CID 5284721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).