5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C23H18N4O2S2 — CID 2200376

IUPAC5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3nc(-c4ccccc4)no3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C23H18N4O2S2/c1-14-15(2)31-21-19(14)22(28)27(17-11-7-4-8-12-17)23(25-21)30-13-18-24-20(26-29-18)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyQUFBMANHEGPHTI-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.41
Rot. Bonds5

About 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 2200376) has the molecular formula C23H18N4O2S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID2200376
Molecular FormulaC23H18N4O2S2
Molecular Weight446.56 g/mol
Exact Mass446.09
IUPAC Name5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCc3nc(-c4ccccc4)no3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C23H18N4O2S2/c1-14-15(2)31-21-19(14)22(28)27(17-11-7-4-8-12-17)23(25-21)30-13-18-24-20(26-29-18)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3
InChIKeyQUFBMANHEGPHTI-UHFFFAOYSA-N
XLogP5.41
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 2200376) is 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCc3nc(-c4ccccc4)no3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QUFBMANHEGPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S2/c1-14-15(2)31-21-19(14)22(28)27(17-11-7-4-8-12-17)23(25-21)30-13-18-24-20(26-29-18)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 446.56 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2200376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).