3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one

C22H13ClF3N3O2S — CID 11420144

IUPAC3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2cccnc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H13ClF3N3O2S/c23-15-7-9-16(10-8-15)29-20(31)19-17(2-1-11-27-19)28-21(29)32-12-18(30)13-3-5-14(6-4-13)22(24,25)26/h1-11H,12H2
InChIKeyPVFKKFZVAFOCST-UHFFFAOYSA-N
MW475.88 g/mol
LogP5.43
Rot. Bonds5

About 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one (PubChem CID 11420144) has the molecular formula C22H13ClF3N3O2S and a molecular weight of 475.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one
PubChem CID11420144
Molecular FormulaC22H13ClF3N3O2S
Molecular Weight475.88 g/mol
Exact Mass475.04
IUPAC Name3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2cccnc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H13ClF3N3O2S/c23-15-7-9-16(10-8-15)29-20(31)19-17(2-1-11-27-19)28-21(29)32-12-18(30)13-3-5-14(6-4-13)22(24,25)26/h1-11H,12H2
InChIKeyPVFKKFZVAFOCST-UHFFFAOYSA-N
XLogP5.43
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.88
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one (CID 11420144) is 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one is O=C(CSc1nc2cccnc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one?
The InChIKey is PVFKKFZVAFOCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N3O2S/c23-15-7-9-16(10-8-15)29-20(31)19-17(2-1-11-27-19)28-21(29)32-12-18(30)13-3-5-14(6-4-13)22(24,25)26/h1-11H,12H2.
What are the key properties of 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one has a molecular weight of 475.88 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11420144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).