6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one

C25H16ClN3O2S — CID 135447621

IUPAC6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
SMILESO=c1cc(-c2ccccc2)nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]1
InChIInChI=1S/C25H16ClN3O2S/c26-17-11-12-19-18(13-17)22(16-9-5-2-6-10-16)23(24(31)27-19)32-25-28-20(14-21(30)29-25)15-7-3-1-4-8-15/h1-14H,(H,27,31)(H,28,29,30)
InChIKeyXVSVNEAIJFRLAM-UHFFFAOYSA-N
MW457.94 g/mol
LogP5.75
Rot. Bonds4

About 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 135447621) has the molecular formula C25H16ClN3O2S and a molecular weight of 457.94 g/mol. Its IUPAC name is 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
PubChem CID135447621
Molecular FormulaC25H16ClN3O2S
Molecular Weight457.94 g/mol
Exact Mass457.07
IUPAC Name6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
SMILESO=c1cc(-c2ccccc2)nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]1
InChIInChI=1S/C25H16ClN3O2S/c26-17-11-12-19-18(13-17)22(16-9-5-2-6-10-16)23(24(31)27-19)32-25-28-20(14-21(30)29-25)15-7-3-1-4-8-15/h1-14H,(H,27,31)(H,28,29,30)
InChIKeyXVSVNEAIJFRLAM-UHFFFAOYSA-N
XLogP5.75
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.94
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)sulfanyl]propanoic acid
CID 4157880
6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one
CID 146253649
7-chloro-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one
CID 22333215
6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one
CID 1421862
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
6-chloro-3-(dimethylamino)-4-phenyl-1H-quinolin-2-one
CID 3446328
2-(5-chloro-2-methyl-1H-indol-3-yl)-4-phenyl-1,3-thiazole
CID 102490378
3-[(5-benzhydryl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3901193
6-chloro-4-phenyl-3-pyrrolidin-1-yl-1H-quinolin-2-one
CID 715752
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
N-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)acetamide
CID 44561346
4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 135770818

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one (CID 135447621) is 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one is O=c1cc(-c2ccccc2)nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]1.
What is the InChIKey of 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is XVSVNEAIJFRLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O2S/c26-17-11-12-19-18(13-17)22(16-9-5-2-6-10-16)23(24(31)27-19)32-25-28-20(14-21(30)29-25)15-7-3-1-4-8-15/h1-14H,(H,27,31)(H,28,29,30).
What are the key properties of 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 457.94 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 135447621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).