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

C21H17F3N4O2S2 — CID 55516454

IUPAC2-[(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
SMILESCc1noc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C(F)(F)F)c2)CCCC4)n1
InChIInChI=1S/C21H17F3N4O2S2/c1-11-25-16(30-27-11)10-31-20-26-18-17(14-7-2-3-8-15(14)32-18)19(29)28(20)13-6-4-5-12(9-13)21(22,23)24/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyCMGUSKHFIHEFNX-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.33
Rot. Bonds4

About 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

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 (PubChem CID 55516454) has the molecular formula C21H17F3N4O2S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID55516454
Molecular FormulaC21H17F3N4O2S2
Molecular Weight478.52 g/mol
Exact Mass478.07
IUPAC Name2-[(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
SMILESCc1noc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C(F)(F)F)c2)CCCC4)n1
InChIInChI=1S/C21H17F3N4O2S2/c1-11-25-16(30-27-11)10-31-20-26-18-17(14-7-2-3-8-15(14)32-18)19(29)28(20)13-6-4-5-12(9-13)21(22,23)24/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyCMGUSKHFIHEFNX-UHFFFAOYSA-N
XLogP5.33
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4206440
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 55441846
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
3-(2-fluorophenyl)-7-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42936223
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4203277
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
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-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3808414
3-ethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 31147486
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
4-[[3-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]butanenitrile
CID 9407630
3-(2-methoxyphenyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 36682664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(CSc2nc3sc4c(c3c(=O)n2-c2cccc(C(F)(F)F)c2)CCCC4)n1.
What is the InChIKey of 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?
The InChIKey is CMGUSKHFIHEFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S2/c1-11-25-16(30-27-11)10-31-20-26-18-17(14-7-2-3-8-15(14)32-18)19(29)28(20)13-6-4-5-12(9-13)21(22,23)24/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 478.52 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55516454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).