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

C19H18N4O2S2 — CID 27373477

IUPAC3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)Cn1c(SCc2nc(-c3ccccc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C19H18N4O2S2/c1-12(2)10-23-18(24)16-14(8-9-26-16)20-19(23)27-11-15-21-17(22-25-15)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyAKGSLKCANVRLJU-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.46
Rot. Bonds6

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

3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373477) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373477
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCC(C)Cn1c(SCc2nc(-c3ccccc3)no2)nc2ccsc2c1=O
InChIInChI=1S/C19H18N4O2S2/c1-12(2)10-23-18(24)16-14(8-9-26-16)20-19(23)27-11-15-21-17(22-25-15)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyAKGSLKCANVRLJU-UHFFFAOYSA-N
XLogP4.46
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373477) is 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CC(C)Cn1c(SCc2nc(-c3ccccc3)no2)nc2ccsc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AKGSLKCANVRLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-12(2)10-23-18(24)16-14(8-9-26-16)20-19(23)27-11-15-21-17(22-25-15)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 398.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).