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

C25H18ClN3OS2 — CID 5284716

IUPAC(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate
SMILESN#CC1=C([S-])N[C@@](O)(c2ccccc2)[C@H]([n+]2cccc3cc(Cl)ccc32)[C@H]1c1ccsc1
InChIInChI=1S/C25H18ClN3OS2/c26-19-8-9-21-16(13-19)5-4-11-29(21)23-22(17-10-12-32-15-17)20(14-27)24(31)28-25(23,30)18-6-2-1-3-7-18/h1-13,15,22-23,28,30H/t22-,23+,25+/m0/s1
InChIKeyMVVRSFFRAZNNJG-JBRSBNLGSA-N
MW476.03 g/mol
LogP4.90
Rot. Bonds3

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

(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate (PubChem CID 5284716) has the molecular formula C25H18ClN3OS2 and a molecular weight of 476.03 g/mol. Its IUPAC name is (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate.

Molecular Properties

Compound Name(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate
PubChem CID5284716
Molecular FormulaC25H18ClN3OS2
Molecular Weight476.03 g/mol
Exact Mass475.06
IUPAC Name(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate
SMILESN#CC1=C([S-])N[C@@](O)(c2ccccc2)[C@H]([n+]2cccc3cc(Cl)ccc32)[C@H]1c1ccsc1
InChIInChI=1S/C25H18ClN3OS2/c26-19-8-9-21-16(13-19)5-4-11-29(21)23-22(17-10-12-32-15-17)20(14-27)24(31)28-25(23,30)18-6-2-1-3-7-18/h1-13,15,22-23,28,30H/t22-,23+,25+/m0/s1
InChIKeyMVVRSFFRAZNNJG-JBRSBNLGSA-N
XLogP4.90
TPSA59.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.03
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate?
The IUPAC name of (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate (CID 5284716) is (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-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-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate?
The canonical SMILES for (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate is N#CC1=C([S-])N[C@@](O)(c2ccccc2)[C@H]([n+]2cccc3cc(Cl)ccc32)[C@H]1c1ccsc1.
What is the InChIKey of (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate?
The InChIKey is MVVRSFFRAZNNJG-JBRSBNLGSA-N. The full InChI is InChI=1S/C25H18ClN3OS2/c26-19-8-9-21-16(13-19)5-4-11-29(21)23-22(17-10-12-32-15-17)20(14-27)24(31)28-25(23,30)18-6-2-1-3-7-18/h1-13,15,22-23,28,30H/t22-,23+,25+/m0/s1.
What are the key properties of (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate?
(2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate has a molecular weight of 476.03 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(6-chloroquinolin-1-ium-1-yl)-5-cyano-2-hydroxy-2-phenyl-4-thiophen-3-yl-3,4-dihydro-1H-pyridine-6-thiolate is sourced from PubChem (CID 5284716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).