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

C14H10N4O2S3 — CID 33345743

IUPAC3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2nc(-c3ccsc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C14H10N4O2S3/c1-18-13(19)11-9(3-5-22-11)15-14(18)23-7-10-16-12(17-20-10)8-2-4-21-6-8/h2-6H,7H2,1H3
InChIKeySMCJMXOBJVQJRM-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.40
Rot. Bonds4

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

3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 33345743) has the molecular formula C14H10N4O2S3 and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID33345743
Molecular FormulaC14H10N4O2S3
Molecular Weight362.46 g/mol
Exact Mass362.00
IUPAC Name3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2nc(-c3ccsc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C14H10N4O2S3/c1-18-13(19)11-9(3-5-22-11)15-14(18)23-7-10-16-12(17-20-10)8-2-4-21-6-8/h2-6H,7H2,1H3
InChIKeySMCJMXOBJVQJRM-UHFFFAOYSA-N
XLogP3.40
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 33345743) is 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2nc(-c3ccsc3)no2)nc2ccsc2c1=O.
What is the InChIKey of 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SMCJMXOBJVQJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S3/c1-18-13(19)11-9(3-5-22-11)15-14(18)23-7-10-16-12(17-20-10)8-2-4-21-6-8/h2-6H,7H2,1H3.
What are the key properties of 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 362.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 33345743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).