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

C21H23N3O5S — CID 46443543

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

3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 46443543) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
• PubChem CID: 46443543
• Molecular Formula: C21H23N3O5S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.14
• IUPAC Name: 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
• SMILES: COc1ccccc1-c1nn(CN2Cc3c(OC)ccc(OC)c3C(O)C2)c(=S)o1
• InChI: InChI=1S/C21H23N3O5S/c1-26-16-7-5-4-6-13(16)20-22-24(21(30)29-20)12-23-10-14-17(27-2)8-9-18(28-3)19(14)15(25)11-23/h4-9,15,25H,10-12H2,1-3H3
• InChIKey: BVFSBHKAEXDZQA-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 82.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 46443543) is 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

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

The canonical SMILES for 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccccc1-c1nn(CN2Cc3c(OC)ccc(OC)c3C(O)C2)c(=S)o1.

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

The InChIKey is BVFSBHKAEXDZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-26-16-7-5-4-6-13(16)20-22-24(21(30)29-20)12-23-10-14-17(27-2)8-9-18(28-3)19(14)15(25)11-23/h4-9,15,25H,10-12H2,1-3H3.

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

3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 429.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46443543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).