4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine

C20H17N5O2S2 — CID 133408319

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine

4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine (PubChem CID 133408319) has the molecular formula C20H17N5O2S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine
• PubChem CID: 133408319
• Molecular Formula: C20H17N5O2S2
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.08
• IUPAC Name: 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine
• SMILES: C=CCn1c(Sc2ncnc3sc(C)cc23)nnc1C1COc2ccccc2O1
• InChI: InChI=1S/C20H17N5O2S2/c1-3-8-25-17(16-10-26-14-6-4-5-7-15(14)27-16)23-24-20(25)29-19-13-9-12(2)28-18(13)21-11-22-19/h3-7,9,11,16H,1,8,10H2,2H3
• InChIKey: AURMDJYMRCVFHN-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 74.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine?

The IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine (CID 133408319) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine.

What is the SMILES notation for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine?

The canonical SMILES for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine is C=CCn1c(Sc2ncnc3sc(C)cc23)nnc1C1COc2ccccc2O1.

What is the InChIKey of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine?

The InChIKey is AURMDJYMRCVFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S2/c1-3-8-25-17(16-10-26-14-6-4-5-7-15(14)27-16)23-24-20(25)29-19-13-9-12(2)28-18(13)21-11-22-19/h3-7,9,11,16H,1,8,10H2,2H3.

What are the key properties of 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine?

4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 423.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 133408319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).