3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one

C16H12ClF3N2OS2 — CID 69439549

IUPAC3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(-c3ccc(Cl)cc3)c(SCCC(F)(F)F)nc12
InChIInChI=1S/C16H12ClF3N2OS2/c1-9-8-25-13-12(9)21-15(24-7-6-16(18,19)20)22(14(13)23)11-4-2-10(17)3-5-11/h2-5,8H,6-7H2,1H3
InChIKeyMYKHGJUYUPLOCR-UHFFFAOYSA-N
MW404.87 g/mol
LogP5.45
Rot. Bonds4

About 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 69439549) has the molecular formula C16H12ClF3N2OS2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID69439549
Molecular FormulaC16H12ClF3N2OS2
Molecular Weight404.87 g/mol
Exact Mass404.00
IUPAC Name3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(-c3ccc(Cl)cc3)c(SCCC(F)(F)F)nc12
InChIInChI=1S/C16H12ClF3N2OS2/c1-9-8-25-13-12(9)21-15(24-7-6-16(18,19)20)22(14(13)23)11-4-2-10(17)3-5-11/h2-5,8H,6-7H2,1H3
InChIKeyMYKHGJUYUPLOCR-UHFFFAOYSA-N
XLogP5.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.87
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one
CID 69075639
1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 87892177
6-(4-chlorophenyl)-5-[2-(4-chlorophenyl)ethylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 69441706
1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one
CID 69438844
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190
1-(4-chloro-2-fluorophenyl)-9-methyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 69438991
2-butylsulfanyl-3-(4-chlorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052885
2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4532158
3-[4-(4-chlorophenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135558130
3-(4-fluorophenyl)-2-(2-methoxyphenoxy)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 24959370
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 11156771
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33328978

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one (CID 69439549) is 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(-c3ccc(Cl)cc3)c(SCCC(F)(F)F)nc12.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MYKHGJUYUPLOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2OS2/c1-9-8-25-13-12(9)21-15(24-7-6-16(18,19)20)22(14(13)23)11-4-2-10(17)3-5-11/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 404.87 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 69439549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).