[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone

C25H23NO5S — CID 110206113

About [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone

[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone (PubChem CID 110206113) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone.

Molecular Properties

• Compound Name: [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone
• PubChem CID: 110206113
• Molecular Formula: C25H23NO5S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.13
• IUPAC Name: [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone
• SMILES: COc1cc2c(cc1OC)CN(Cc1c(O)ccc3occ(C(=O)c4ccsc4)c13)CC2
• InChI: InChI=1S/C25H23NO5S/c1-29-22-9-15-5-7-26(11-17(15)10-23(22)30-2)12-18-20(27)3-4-21-24(18)19(13-31-21)25(28)16-6-8-32-14-16/h3-4,6,8-10,13-14,27H,5,7,11-12H2,1-2H3
• InChIKey: FKZVXOWAYHYOSN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone?

The IUPAC name of [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone (CID 110206113) is [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone.

What is the SMILES notation for [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone?

The canonical SMILES for [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone is COc1cc2c(cc1OC)CN(Cc1c(O)ccc3occ(C(=O)c4ccsc4)c13)CC2.

What is the InChIKey of [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone?

The InChIKey is FKZVXOWAYHYOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-29-22-9-15-5-7-26(11-17(15)10-23(22)30-2)12-18-20(27)3-4-21-24(18)19(13-31-21)25(28)16-6-8-32-14-16/h3-4,6,8-10,13-14,27H,5,7,11-12H2,1-2H3.

What are the key properties of [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone?

[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone has a molecular weight of 449.53 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-benzofuran-3-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 110206113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).