3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C19H15F3N4O3S2 — CID 27373609

IUPAC3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O
InChIInChI=1S/C19H15F3N4O3S2/c1-28-7-6-26-17(27)15-13(5-8-30-15)23-18(26)31-10-14-24-16(25-29-14)11-3-2-4-12(9-11)19(20,21)22/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYMIRHJVUAFUIAA-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.47
Rot. Bonds7

About 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373609) has the molecular formula C19H15F3N4O3S2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373609
Molecular FormulaC19H15F3N4O3S2
Molecular Weight468.48 g/mol
Exact Mass468.05
IUPAC Name3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O
InChIInChI=1S/C19H15F3N4O3S2/c1-28-7-6-26-17(27)15-13(5-8-30-15)23-18(26)31-10-14-24-16(25-29-14)11-3-2-4-12(9-11)19(20,21)22/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYMIRHJVUAFUIAA-UHFFFAOYSA-N
XLogP4.47
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-({[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 16234458
3-phenyl-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373183
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(p-tolyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 27373203
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-isopentylthieno[3,2-d]pyrimidin-4(3H)-one
CID 27373605
3-(3-methylbutyl)-2-[({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373606
2-({[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-3-(2-methoxyethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27373608
3-cyclopropyl-2-[({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 27375034
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)-3-(thiophen-2-ylmethyl)quinazolin-4(3H)-one
CID 27567872
3-(4-fluorobenzyl)-2-(((3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)methyl)thio)quinazolin-4(3H)-one
CID 27567876
N-(3-phenylpropyl)-2-{[3-(phenylthio)pyrazin-2-yl]thio}acetamide
CID 30850366
2-(((3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)thieno[3,2-d]pyrimidin-4(3H)-one
CID 135908909
2-(((3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)methyl)thio)thieno[3,2-d]pyrimidin-4(3H)-one
CID 135908910

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373609) is 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is COCCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YMIRHJVUAFUIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3S2/c1-28-7-6-26-17(27)15-13(5-8-30-15)23-18(26)31-10-14-24-16(25-29-14)11-3-2-4-12(9-11)19(20,21)22/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 468.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).