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

C19H18N4O3S2 — CID 27375028

IUPAC3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2nc(-c3ccccc3C)no2)nc2ccsc2c1=O
InChIInChI=1S/C19H18N4O3S2/c1-12-5-3-4-6-13(12)17-21-15(26-22-17)11-28-19-20-14-7-10-27-16(14)18(24)23(19)8-9-25-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyIPNJXUPFOOLTQR-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.76
Rot. Bonds7

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

3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27375028) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27375028
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCOCCn1c(SCc2nc(-c3ccccc3C)no2)nc2ccsc2c1=O
InChIInChI=1S/C19H18N4O3S2/c1-12-5-3-4-6-13(12)17-21-15(26-22-17)11-28-19-20-14-7-10-27-16(14)18(24)23(19)8-9-25-2/h3-7,10H,8-9,11H2,1-2H3
InChIKeyIPNJXUPFOOLTQR-UHFFFAOYSA-N
XLogP3.76
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27375028) is 3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is COCCn1c(SCc2nc(-c3ccccc3C)no2)nc2ccsc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IPNJXUPFOOLTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-12-5-3-4-6-13(12)17-21-15(26-22-17)11-28-19-20-14-7-10-27-16(14)18(24)23(19)8-9-25-2/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(2-methoxyethyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 414.51 g/mol, XLogP of 3.76, 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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27375028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).