3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H14F6N2OS2 — CID 18563151

IUPAC3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3cccc(C(F)(F)F)c3)n1-c1cccc(C(F)(F)F)c1)CCS2
InChIInChI=1S/C21H14F6N2OS2/c22-20(23,24)13-4-1-3-12(9-13)11-32-19-28-16-7-8-31-17(16)18(30)29(19)15-6-2-5-14(10-15)21(25,26)27/h1-6,9-10H,7-8,11H2
InChIKeyCGQCROOCLWATBJ-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.21
Rot. Bonds4

About 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 18563151) has the molecular formula C21H14F6N2OS2 and a molecular weight of 488.48 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID18563151
Molecular FormulaC21H14F6N2OS2
Molecular Weight488.48 g/mol
Exact Mass488.05
IUPAC Name3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3cccc(C(F)(F)F)c3)n1-c1cccc(C(F)(F)F)c1)CCS2
InChIInChI=1S/C21H14F6N2OS2/c22-20(23,24)13-4-1-3-12(9-13)11-32-19-28-16-7-8-31-17(16)18(30)29(19)15-6-2-5-14(10-15)21(25,26)27/h1-6,9-10H,7-8,11H2
InChIKeyCGQCROOCLWATBJ-UHFFFAOYSA-N
XLogP6.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563137
3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155409
ethyl 2-[[2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 18563147
3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155532
3-(3,4-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563290
2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207908
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146
3-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197606
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18563224
3-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155488
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 756731

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 18563151) is 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=c1c2c(nc(SCc3cccc(C(F)(F)F)c3)n1-c1cccc(C(F)(F)F)c1)CCS2.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is CGQCROOCLWATBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2OS2/c22-20(23,24)13-4-1-3-12(9-13)11-32-19-28-16-7-8-31-17(16)18(30)29(19)15-6-2-5-14(10-15)21(25,26)27/h1-6,9-10H,7-8,11H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 488.48 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 18563151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).