(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

C27H21FN3OS+ — CID 6553303

IUPAC(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2ccc3ccccc3c2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H20FN3OS/c28-22-12-6-9-19(15-22)24-23(16-29)26(33)30-27(32,21-10-2-1-3-11-21)25(24)31-14-13-18-7-4-5-8-20(18)17-31/h1-15,17,24-25,30,32H/p+1/t24-,25-,27-/m0/s1
InChIKeyICNIBQNMSZJXDY-KLJDGLGGSA-O
MW454.55 g/mol
LogP4.70
Rot. Bonds3

About (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile

(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 6553303) has the molecular formula C27H21FN3OS+ and a molecular weight of 454.55 g/mol. Its IUPAC name is (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID6553303
Molecular FormulaC27H21FN3OS+
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2ccc3ccccc3c2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C27H20FN3OS/c28-22-12-6-9-19(15-22)24-23(16-29)26(33)30-27(32,21-10-2-1-3-11-21)25(24)31-14-13-18-7-4-5-8-20(18)17-31/h1-15,17,24-25,30,32H/p+1/t24-,25-,27-/m0/s1
InChIKeyICNIBQNMSZJXDY-KLJDGLGGSA-O
XLogP4.70
TPSA59.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.70
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'}

Analyze (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile with MolForge

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Related Compounds

(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,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-2,4-diphenyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 98614124
(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
2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride
CID 52997562
(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
6-(1-adamantyl)-4-(3-bromophenyl)-6-hydroxy-3-(iminomethylidene)-5-isoquinolin-2-ium-2-ylpiperidine-2-thione
CID 176523786
(4S,5R,6R)-4-(2-fluorophenyl)-6-hydroxy-3-(iminomethylidene)-6-phenyl-5-pyridin-1-ium-1-ylpiperidine-2-thione
CID 176523752
7-(3-fluorophenyl)-3-(4-fluorophenyl)-3-hydroxy-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 23604426
3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 613563
(1S)-3-amino-1-(3-fluorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 689413
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 6553303) is (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(S)N[C@](O)(c2ccccc2)[C@@H]([n+]2ccc3ccccc3c2)[C@H]1c1cccc(F)c1.
What is the InChIKey of (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is ICNIBQNMSZJXDY-KLJDGLGGSA-O. The full InChI is InChI=1S/C27H20FN3OS/c28-22-12-6-9-19(15-22)24-23(16-29)26(33)30-27(32,21-10-2-1-3-11-21)25(24)31-14-13-18-7-4-5-8-20(18)17-31/h1-15,17,24-25,30,32H/p+1/t24-,25-,27-/m0/s1.
What are the key properties of (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 454.55 g/mol, XLogP of 4.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(3-fluorophenyl)-2-hydroxy-3-isoquinolin-2-ium-2-yl-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 6553303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).