(6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate

C20H17ClN2O2S2 — CID 78227738

IUPAC(6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate
SMILESO=C1N=C2C=CC(Cl)C=C2C(c2ccccc2)=C1SC(=S)N1CCOCC1
InChIInChI=1S/C20H17ClN2O2S2/c21-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(24)22-16)27-20(26)23-8-10-25-11-9-23/h1-7,12,14H,8-11H2
InChIKeyQSCKTJMBTZZCBJ-UHFFFAOYSA-N
MW416.96 g/mol
LogP3.83
Rot. Bonds2

About (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate

(6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate (PubChem CID 78227738) has the molecular formula C20H17ClN2O2S2 and a molecular weight of 416.96 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate
PubChem CID78227738
Molecular FormulaC20H17ClN2O2S2
Molecular Weight416.96 g/mol
Exact Mass416.04
IUPAC Name(6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate
SMILESO=C1N=C2C=CC(Cl)C=C2C(c2ccccc2)=C1SC(=S)N1CCOCC1
InChIInChI=1S/C20H17ClN2O2S2/c21-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(24)22-16)27-20(26)23-8-10-25-11-9-23/h1-7,12,14H,8-11H2
InChIKeyQSCKTJMBTZZCBJ-UHFFFAOYSA-N
XLogP3.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate?
The IUPAC name of (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate (CID 78227738) is (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate.
What is the SMILES notation for (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate?
The canonical SMILES for (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate is O=C1N=C2C=CC(Cl)C=C2C(c2ccccc2)=C1SC(=S)N1CCOCC1.
What is the InChIKey of (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate?
The InChIKey is QSCKTJMBTZZCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S2/c21-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)18(19(24)22-16)27-20(26)23-8-10-25-11-9-23/h1-7,12,14H,8-11H2.
What are the key properties of (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate?
(6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate has a molecular weight of 416.96 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-4-phenyl-6H-quinolin-3-yl) morpholine-4-carbodithioate is sourced from PubChem (CID 78227738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).