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

C10H8N4O2S2 — CID 18166504

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(CSc2nc3sccc3c(=O)[nH]2)n1
InChIInChI=1S/C10H8N4O2S2/c1-5-11-7(16-14-5)4-18-10-12-8(15)6-2-3-17-9(6)13-10/h2-3H,4H2,1H3,(H,12,13,15)
InChIKeyAKVRETJDSGJELH-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.97
Rot. Bonds3

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

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 18166504) has the molecular formula C10H8N4O2S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID18166504
Molecular FormulaC10H8N4O2S2
Molecular Weight280.33 g/mol
Exact Mass280.01
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1noc(CSc2nc3sccc3c(=O)[nH]2)n1
InChIInChI=1S/C10H8N4O2S2/c1-5-11-7(16-14-5)4-18-10-12-8(15)6-2-3-17-9(6)13-10/h2-3H,4H2,1H3,(H,12,13,15)
InChIKeyAKVRETJDSGJELH-UHFFFAOYSA-N
XLogP1.97
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18147246
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 18169820
2-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25637685
2-[(3-Propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25658407
2-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25662033
3-Prop-2-enyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 25662035
3-Methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 30493767
3-Methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 30591478
2-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 30591481
3-Methyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 30600954
2-[(3-Butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 30600958
3-Methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 30600961

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 18166504) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1noc(CSc2nc3sccc3c(=O)[nH]2)n1.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AKVRETJDSGJELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S2/c1-5-11-7(16-14-5)4-18-10-12-8(15)6-2-3-17-9(6)13-10/h2-3H,4H2,1H3,(H,12,13,15).
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 280.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18166504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).