5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C22H17F3N2OS2 — CID 2295464

IUPAC5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3cccc(C(F)(F)F)c3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H17F3N2OS2/c1-13-14(2)30-19-18(13)20(28)27(17-9-4-3-5-10-17)21(26-19)29-12-15-7-6-8-16(11-15)22(23,24)25/h3-11H,12H2,1-2H3
InChIKeyVOYZNRMHLGQPQV-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.38
Rot. Bonds4

About 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 2295464) has the molecular formula C22H17F3N2OS2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID2295464
Molecular FormulaC22H17F3N2OS2
Molecular Weight446.52 g/mol
Exact Mass446.07
IUPAC Name5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3cccc(C(F)(F)F)c3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C22H17F3N2OS2/c1-13-14(2)30-19-18(13)20(28)27(17-9-4-3-5-10-17)21(26-19)29-12-15-7-6-8-16(11-15)22(23,24)25/h3-11H,12H2,1-2H3
InChIKeyVOYZNRMHLGQPQV-UHFFFAOYSA-N
XLogP6.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
7-tert-butyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4665701
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913988
5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126120621
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
ethyl 2-benzylsulfanyl-5-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21239947
5-methyl-3-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126127945
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 7452853
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563151
5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1170083

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 2295464) is 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3cccc(C(F)(F)F)c3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VOYZNRMHLGQPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2OS2/c1-13-14(2)30-19-18(13)20(28)27(17-9-4-3-5-10-17)21(26-19)29-12-15-7-6-8-16(11-15)22(23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.52 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2295464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).