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

C13H8N4O2S3 — CID 18169820

IUPAC2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2nc(-c3ccsc3)no2)nc2sccc12
InChIInChI=1S/C13H8N4O2S3/c18-11-8-2-4-21-12(8)16-13(15-11)22-6-9-14-10(17-19-9)7-1-3-20-5-7/h1-5H,6H2,(H,15,16,18)
InChIKeySUGWKAHTFGPRQN-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.39
Rot. Bonds4

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

2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 18169820) has the molecular formula C13H8N4O2S3 and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID18169820
Molecular FormulaC13H8N4O2S3
Molecular Weight348.43 g/mol
Exact Mass347.98
IUPAC Name2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2nc(-c3ccsc3)no2)nc2sccc12
InChIInChI=1S/C13H8N4O2S3/c18-11-8-2-4-21-12(8)16-13(15-11)22-6-9-14-10(17-19-9)7-1-3-20-5-7/h1-5H,6H2,(H,15,16,18)
InChIKeySUGWKAHTFGPRQN-UHFFFAOYSA-N
XLogP3.39
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 18169820) is 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCc2nc(-c3ccsc3)no2)nc2sccc12.
What is the InChIKey of 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SUGWKAHTFGPRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S3/c18-11-8-2-4-21-12(8)16-13(15-11)22-6-9-14-10(17-19-9)7-1-3-20-5-7/h1-5H,6H2,(H,15,16,18).
What are the key properties of 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18169820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).