2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C14H10F3N3O2S — CID 126840975

IUPAC2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2coc(C(F)(F)F)n2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)13-18-7(5-22-13)10-19-11(21)9-6-3-1-2-4-8(6)23-12(9)20-10/h5H,1-4H2,(H,19,20,21)
InChIKeyDICJRVTVGAFLJT-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.54
Rot. Bonds1

About 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 126840975) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID126840975
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2coc(C(F)(F)F)n2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)13-18-7(5-22-13)10-19-11(21)9-6-3-1-2-4-8(6)23-12(9)20-10/h5H,1-4H2,(H,19,20,21)
InChIKeyDICJRVTVGAFLJT-UHFFFAOYSA-N
XLogP3.54
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-oxo-1H-pyridazin-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830711
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-(1-methyltriazol-4-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830731
2-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13121529
5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 126830724
5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 71890843
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 5027363
2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135964434

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 126840975) is 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2coc(C(F)(F)F)n2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DICJRVTVGAFLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c15-14(16,17)13-18-7(5-22-13)10-19-11(21)9-6-3-1-2-4-8(6)23-12(9)20-10/h5H,1-4H2,(H,19,20,21).
What are the key properties of 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 341.31 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-1,3-oxazol-4-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126840975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).