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

C23H18N4O2S2 — CID 27373418

IUPAC3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c1
InChIInChI=1S/C23H18N4O2S2/c1-15-6-5-9-17(12-15)21-25-19(29-26-21)14-31-23-24-18-10-11-30-20(18)22(28)27(23)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3
InChIKeyDHESHRWASSQCAA-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.16
Rot. Bonds6

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

3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373418) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27373418
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c1
InChIInChI=1S/C23H18N4O2S2/c1-15-6-5-9-17(12-15)21-25-19(29-26-21)14-31-23-24-18-10-11-30-20(18)22(28)27(23)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3
InChIKeyDHESHRWASSQCAA-UHFFFAOYSA-N
XLogP5.16
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27373418) is 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is Cc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3Cc3ccccc3)n2)c1.
What is the InChIKey of 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is DHESHRWASSQCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-15-6-5-9-17(12-15)21-25-19(29-26-21)14-31-23-24-18-10-11-30-20(18)22(28)27(23)13-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3.
What are the key properties of 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 446.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).