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

C20H18N4O3S2 — CID 27375040

IUPAC3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3C3CC3)n2)cc1
InChIInChI=1S/C20H18N4O3S2/c1-2-26-14-7-3-12(4-8-14)18-22-16(27-23-18)11-29-20-21-15-9-10-28-17(15)19(25)24(20)13-5-6-13/h3-4,7-10,13H,2,5-6,11H2,1H3
InChIKeyHZYJPXXOGHOPGO-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.53
Rot. Bonds7

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

3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27375040) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27375040
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3C3CC3)n2)cc1
InChIInChI=1S/C20H18N4O3S2/c1-2-26-14-7-3-12(4-8-14)18-22-16(27-23-18)11-29-20-21-15-9-10-28-17(15)19(25)24(20)13-5-6-13/h3-4,7-10,13H,2,5-6,11H2,1H3
InChIKeyHZYJPXXOGHOPGO-UHFFFAOYSA-N
XLogP4.53
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27375040) is 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCOc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3C3CC3)n2)cc1.
What is the InChIKey of 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HZYJPXXOGHOPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-2-26-14-7-3-12(4-8-14)18-22-16(27-23-18)11-29-20-21-15-9-10-28-17(15)19(25)24(20)13-5-6-13/h3-4,7-10,13H,2,5-6,11H2,1H3.
What are the key properties of 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 426.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27375040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).