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

C21H17F3N2O2S2 — CID 18563173

IUPAC2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2
InChIInChI=1S/C21H17F3N2O2S2/c1-13-4-2-3-5-14(13)12-30-20-25-17-10-11-29-18(17)19(27)26(20)15-6-8-16(9-7-15)28-21(22,23)24/h2-9H,10-12H2,1H3
InChIKeyHOYDCJUAMIWALL-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.38
Rot. Bonds5

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

2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 18563173) has the molecular formula C21H17F3N2O2S2 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID18563173
Molecular FormulaC21H17F3N2O2S2
Molecular Weight450.51 g/mol
Exact Mass450.07
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2
InChIInChI=1S/C21H17F3N2O2S2/c1-13-4-2-3-5-14(13)12-30-20-25-17-10-11-29-18(17)19(27)26(20)15-6-8-16(9-7-15)28-21(22,23)24/h2-9H,10-12H2,1H3
InChIKeyHOYDCJUAMIWALL-UHFFFAOYSA-N
XLogP5.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155484
3-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563287
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563155
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4106593
N-[[(2R)-oxolan-2-yl]methyl]-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 42428100
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4181515
2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4295170
3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155409
2-[(2-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155280
3-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155488
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3243148
2-benzylsulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207908

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 18563173) is 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cc1ccccc1CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is HOYDCJUAMIWALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S2/c1-13-4-2-3-5-14(13)12-30-20-25-17-10-11-29-18(17)19(27)26(20)15-6-8-16(9-7-15)28-21(22,23)24/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 450.51 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 18563173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).