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

C18H17N5O2S2 — CID 50771852

IUPAC3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2nc(-c3ccncc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C18H17N5O2S2/c1-2-3-9-23-17(24)15-13(6-10-26-15)20-18(23)27-11-14-21-16(22-25-14)12-4-7-19-8-5-12/h4-8,10H,2-3,9,11H2,1H3
InChIKeySYHGLALCWVEFPV-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.00
Rot. Bonds7

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

3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 50771852) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID50771852
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC Name3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2nc(-c3ccncc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C18H17N5O2S2/c1-2-3-9-23-17(24)15-13(6-10-26-15)20-18(23)27-11-14-21-16(22-25-14)12-4-7-19-8-5-12/h4-8,10H,2-3,9,11H2,1H3
InChIKeySYHGLALCWVEFPV-UHFFFAOYSA-N
XLogP4.00
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 50771852) is 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCCCn1c(SCc2nc(-c3ccncc3)no2)nc2ccsc2c1=O.
What is the InChIKey of 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SYHGLALCWVEFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-2-3-9-23-17(24)15-13(6-10-26-15)20-18(23)27-11-14-21-16(22-25-14)12-4-7-19-8-5-12/h4-8,10H,2-3,9,11H2,1H3.
What are the key properties of 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 399.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 50771852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).