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

C20H14F4N2OS2 — CID 2155409

IUPAC3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc(F)cc1)CCS2
InChIInChI=1S/C20H14F4N2OS2/c21-14-5-7-15(8-6-14)26-18(27)17-16(9-10-28-17)25-19(26)29-11-12-1-3-13(4-2-12)20(22,23)24/h1-8H,9-11H2
InChIKeyJWMRNMLRDNMDTB-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.33
Rot. Bonds4

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

3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155409) has the molecular formula C20H14F4N2OS2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155409
Molecular FormulaC20H14F4N2OS2
Molecular Weight438.47 g/mol
Exact Mass438.05
IUPAC Name3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc(F)cc1)CCS2
InChIInChI=1S/C20H14F4N2OS2/c21-14-5-7-15(8-6-14)26-18(27)17-16(9-10-28-17)25-19(26)29-11-12-1-3-13(4-2-12)20(22,23)24/h1-8H,9-11H2
InChIKeyJWMRNMLRDNMDTB-UHFFFAOYSA-N
XLogP5.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-nitrophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155532
3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563151
3-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155488
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052849
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4144070
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
N-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058808
2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207908
N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563137
N-(3,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155384
2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563173
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2052847

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155409) is 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc(F)cc1)CCS2.
What is the InChIKey of 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is JWMRNMLRDNMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N2OS2/c21-14-5-7-15(8-6-14)26-18(27)17-16(9-10-28-17)25-19(26)29-11-12-1-3-13(4-2-12)20(22,23)24/h1-8H,9-11H2.
What are the key properties of 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 438.47 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).