2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one

C16H12F3N3OS — CID 69459139

IUPAC2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one
SMILESCCSc1nc2c(C(F)(F)F)ccnc2c(=O)n1-c1ccccc1
InChIInChI=1S/C16H12F3N3OS/c1-2-24-15-21-12-11(16(17,18)19)8-9-20-13(12)14(23)22(15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyWJPYMCQZTPCJSC-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.91
Rot. Bonds3

About 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one

2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one (PubChem CID 69459139) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one
PubChem CID69459139
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one
SMILESCCSc1nc2c(C(F)(F)F)ccnc2c(=O)n1-c1ccccc1
InChIInChI=1S/C16H12F3N3OS/c1-2-24-15-21-12-11(16(17,18)19)8-9-20-13(12)14(23)22(15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyWJPYMCQZTPCJSC-UHFFFAOYSA-N
XLogP3.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one (CID 69459139) is 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one is CCSc1nc2c(C(F)(F)F)ccnc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is WJPYMCQZTPCJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c1-2-24-15-21-12-11(16(17,18)19)8-9-20-13(12)14(23)22(15)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one?
2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 351.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-phenyl-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 69459139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).