6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one

C22H21ClN2O2S — CID 1421862

IUPAC6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one
SMILESO=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)N1CCCCC1
InChIInChI=1S/C22H21ClN2O2S/c23-16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)21(22(27)24-18)28-14-19(26)25-11-5-2-6-12-25/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,24,27)
InChIKeyPKVPUPIBFOPBQS-UHFFFAOYSA-N
MW412.94 g/mol
LogP4.95
Rot. Bonds4

About 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one

6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one (PubChem CID 1421862) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one
PubChem CID1421862
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one
SMILESO=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)N1CCCCC1
InChIInChI=1S/C22H21ClN2O2S/c23-16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)21(22(27)24-18)28-14-19(26)25-11-5-2-6-12-25/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,24,27)
InChIKeyPKVPUPIBFOPBQS-UHFFFAOYSA-N
XLogP4.95
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one (CID 1421862) is 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one is O=C(CSc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O)N1CCCCC1.
What is the InChIKey of 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one?
The InChIKey is PKVPUPIBFOPBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c23-16-9-10-18-17(13-16)20(15-7-3-1-4-8-15)21(22(27)24-18)28-14-19(26)25-11-5-2-6-12-25/h1,3-4,7-10,13H,2,5-6,11-12,14H2,(H,24,27).
What are the key properties of 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one?
6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one has a molecular weight of 412.94 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 1421862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).