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

C22H18ClN3O2S — CID 146253649

IUPAC6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one
SMILESCOCCc1ccnc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C22H18ClN3O2S/c1-28-12-10-16-9-11-24-22(25-16)29-20-19(14-5-3-2-4-6-14)17-13-15(23)7-8-18(17)26-21(20)27/h2-9,11,13H,10,12H2,1H3,(H,26,27)
InChIKeyJFLWTUUDOFHBCK-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.98
Rot. Bonds6

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

6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one (PubChem CID 146253649) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one
PubChem CID146253649
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one
SMILESCOCCc1ccnc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C22H18ClN3O2S/c1-28-12-10-16-9-11-24-22(25-16)29-20-19(14-5-3-2-4-6-14)17-13-15(23)7-8-18(17)26-21(20)27/h2-9,11,13H,10,12H2,1H3,(H,26,27)
InChIKeyJFLWTUUDOFHBCK-UHFFFAOYSA-N
XLogP4.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one (CID 146253649) is 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one is COCCc1ccnc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)n1.
What is the InChIKey of 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one?
The InChIKey is JFLWTUUDOFHBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-28-12-10-16-9-11-24-22(25-16)29-20-19(14-5-3-2-4-6-14)17-13-15(23)7-8-18(17)26-21(20)27/h2-9,11,13H,10,12H2,1H3,(H,26,27).
What are the key properties of 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one has a molecular weight of 423.93 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(2-methoxyethyl)pyrimidin-2-yl]sulfanyl-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 146253649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).