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

C22H16N4O2S2 — CID 27373157

IUPAC2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)n2)c1
InChIInChI=1S/C22H16N4O2S2/c1-14-6-5-7-15(12-14)20-24-18(28-25-20)13-30-22-23-17-10-11-29-19(17)21(27)26(22)16-8-3-2-4-9-16/h2-12H,13H2,1H3
InChIKeyZVXFZBRZLJJUNS-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.10
Rot. Bonds5

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

2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one (PubChem CID 27373157) has the molecular formula C22H16N4O2S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
PubChem CID27373157
Molecular FormulaC22H16N4O2S2
Molecular Weight432.53 g/mol
Exact Mass432.07
IUPAC Name2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
SMILESCc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)n2)c1
InChIInChI=1S/C22H16N4O2S2/c1-14-6-5-7-15(12-14)20-24-18(28-25-20)13-30-22-23-17-10-11-29-19(17)21(27)26(22)16-8-3-2-4-9-16/h2-12H,13H2,1H3
InChIKeyZVXFZBRZLJJUNS-UHFFFAOYSA-N
XLogP5.10
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one (CID 27373157) is 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one is Cc1cccc(-c2noc(CSc3nc4ccsc4c(=O)n3-c3ccccc3)n2)c1.
What is the InChIKey of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZVXFZBRZLJJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S2/c1-14-6-5-7-15(12-14)20-24-18(28-25-20)13-30-22-23-17-10-11-29-19(17)21(27)26(22)16-8-3-2-4-9-16/h2-12H,13H2,1H3.
What are the key properties of 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one?
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 432.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).