5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione

C21H21N3O6S — CID 43063656

About 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione

5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 43063656) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione
• PubChem CID: 43063656
• Molecular Formula: C21H21N3O6S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione
• SMILES: COc1ccc(OC)c2c1CN(Cn1nc(-c3ccc4c(c3)OCO4)oc1=S)CC2O
• InChI: InChI=1S/C21H21N3O6S/c1-26-15-5-6-17(27-2)19-13(15)8-23(9-14(19)25)10-24-21(31)30-20(22-24)12-3-4-16-18(7-12)29-11-28-16/h3-7,14,25H,8-11H2,1-2H3
• InChIKey: ODDZHBPWCAZRBJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 91.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 43063656) is 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(OC)c2c1CN(Cn1nc(-c3ccc4c(c3)OCO4)oc1=S)CC2O.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione?

The InChIKey is ODDZHBPWCAZRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-26-15-5-6-17(27-2)19-13(15)8-23(9-14(19)25)10-24-21(31)30-20(22-24)12-3-4-16-18(7-12)29-11-28-16/h3-7,14,25H,8-11H2,1-2H3.

What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione?

5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 443.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 43063656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).