2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

C14H16N4O2S2 — CID 30600958

IUPAC2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCc1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C14H16N4O2S2/c1-3-4-5-10-15-11(20-17-10)8-22-14-16-12-9(6-7-21-12)13(19)18(14)2/h6-7H,3-5,8H2,1-2H3
InChIKeyUACXQFCQKHCFCV-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.01
Rot. Bonds6

About 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one

2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 30600958) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID30600958
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC Name2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCc1noc(CSc2nc3sccc3c(=O)n2C)n1
InChIInChI=1S/C14H16N4O2S2/c1-3-4-5-10-15-11(20-17-10)8-22-14-16-12-9(6-7-21-12)13(19)18(14)2/h6-7H,3-5,8H2,1-2H3
InChIKeyUACXQFCQKHCFCV-UHFFFAOYSA-N
XLogP3.01
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one (CID 30600958) is 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is CCCCc1noc(CSc2nc3sccc3c(=O)n2C)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is UACXQFCQKHCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-3-4-5-10-15-11(20-17-10)8-22-14-16-12-9(6-7-21-12)13(19)18(14)2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one?
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 336.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30600958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).