6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one

C21H19ClN2O3S — CID 78226223

IUPAC6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one
SMILESO=C1N=C2C=CC(Cl)C=C2C(c2ccccc2)=C1SCC(=O)N1CCOCC1
InChIInChI=1S/C21H19ClN2O3S/c22-15-6-7-17-16(12-15)19(14-4-2-1-3-5-14)20(21(26)23-17)28-13-18(25)24-8-10-27-11-9-24/h1-7,12,15H,8-11,13H2
InChIKeyCGCINEQIGXUFLS-UHFFFAOYSA-N
MW414.91 g/mol
LogP3.07
Rot. Bonds4

About 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one

6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one (PubChem CID 78226223) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one
PubChem CID78226223
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one
SMILESO=C1N=C2C=CC(Cl)C=C2C(c2ccccc2)=C1SCC(=O)N1CCOCC1
InChIInChI=1S/C21H19ClN2O3S/c22-15-6-7-17-16(12-15)19(14-4-2-1-3-5-14)20(21(26)23-17)28-13-18(25)24-8-10-27-11-9-24/h1-7,12,15H,8-11,13H2
InChIKeyCGCINEQIGXUFLS-UHFFFAOYSA-N
XLogP3.07
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one?
The IUPAC name of 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one (CID 78226223) is 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one is O=C1N=C2C=CC(Cl)C=C2C(c2ccccc2)=C1SCC(=O)N1CCOCC1.
What is the InChIKey of 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one?
The InChIKey is CGCINEQIGXUFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-15-6-7-17-16(12-15)19(14-4-2-1-3-5-14)20(21(26)23-17)28-13-18(25)24-8-10-27-11-9-24/h1-7,12,15H,8-11,13H2.
What are the key properties of 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one?
6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one has a molecular weight of 414.91 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-6H-quinolin-2-one is sourced from PubChem (CID 78226223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).