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

C21H17F3N2O3S2 — CID 4215419

IUPAC2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1OCCC1Sc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3
InChIInChI=1S/C21H17F3N2O3S2/c22-21(23,24)11-4-3-5-12(10-11)26-18(27)16-13-6-1-2-7-14(13)30-17(16)25-20(26)31-15-8-9-29-19(15)28/h3-5,10,15H,1-2,6-9H2
InChIKeyVIVARQKIDTXOSI-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.75
Rot. Bonds3

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

2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4215419) has the molecular formula C21H17F3N2O3S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4215419
Molecular FormulaC21H17F3N2O3S2
Molecular Weight466.51 g/mol
Exact Mass466.06
IUPAC Name2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1OCCC1Sc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3
InChIInChI=1S/C21H17F3N2O3S2/c22-21(23,24)11-4-3-5-12(10-11)26-18(27)16-13-6-1-2-7-14(13)30-17(16)25-20(26)31-15-8-9-29-19(15)28/h3-5,10,15H,1-2,6-9H2
InChIKeyVIVARQKIDTXOSI-UHFFFAOYSA-N
XLogP4.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3R)-2-oxooxolan-3-yl]sulfanyl-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2545364
3-(4-methylphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7459412
3-(2-fluorophenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2602161
2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4206440
3-(3-chloro-2-methylphenyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2372997
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55516454
11-[[(2S)-oxolan-2-yl]methyl]-10-[(3S)-2-oxooxolan-3-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561143
3-(3-chloro-4-methylphenyl)-2-(2-oxocyclohexyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3919760
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3622340
(7S)-7-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7823820
2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 784105
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4215419) is 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1OCCC1Sc1nc2sc3c(c2c(=O)n1-c1cccc(C(F)(F)F)c1)CCCC3.
What is the InChIKey of 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VIVARQKIDTXOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S2/c22-21(23,24)11-4-3-5-12(10-11)26-18(27)16-13-6-1-2-7-14(13)30-17(16)25-20(26)31-15-8-9-29-19(15)28/h3-5,10,15H,1-2,6-9H2.
What are the key properties of 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 466.51 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxooxolan-3-yl)sulfanyl-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4215419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).