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

C27H20ClFN3OS+ — CID 3707129

IUPAC3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1ccc(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/p+1
InChIKeySURHRMXIRQVTFB-UHFFFAOYSA-O
MW489.00 g/mol
LogP5.36
Rot. Bonds3

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

3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 3707129) has the molecular formula C27H20ClFN3OS+ and a molecular weight of 489.00 g/mol. Its IUPAC name is 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID3707129
Molecular FormulaC27H20ClFN3OS+
Molecular Weight489.00 g/mol
Exact Mass488.10
IUPAC Name3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1ccc(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/p+1
InChIKeySURHRMXIRQVTFB-UHFFFAOYSA-O
XLogP5.36
TPSA59.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 3707129) is 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(S)NC(O)(c2ccccc2)C([n+]2cccc3cc(Cl)ccc32)C1c1ccc(F)cc1.
What is the InChIKey of 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is SURHRMXIRQVTFB-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile?
3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 489.00 g/mol, XLogP of 5.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloroquinolin-1-ium-1-yl)-4-(4-fluorophenyl)-2-hydroxy-2-phenyl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 3707129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).