3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C25H22INO7S — CID 89091415

About 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 89091415) has the molecular formula C25H22INO7S and a molecular weight of 607.42 g/mol. Its IUPAC name is 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
• PubChem CID: 89091415
• Molecular Formula: C25H22INO7S
• Molecular Weight: 607.42 g/mol
• Exact Mass: 607.02
• IUPAC Name: 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
• SMILES: COc1ccc2c(c1OC)C(=O)OC2[C@H]1c2c(c(-c3cccs3)c3c(c2OC)OCO3)CCN1I
• InChI: InChI=1S/C25H22INO7S/c1-29-14-7-6-13-18(21(14)30-2)25(28)34-20(13)19-17-12(8-9-27(19)26)16(15-5-4-10-35-15)23-24(22(17)31-3)33-11-32-23/h4-7,10,19-20H,8-9,11H2,1-3H3/t19-,20?/m1/s1
• InChIKey: NSAAFOBNBUDBMX-FIWHBWSRSA-N
• XLogP: 5.33
• TPSA: 75.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.42
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?

The IUPAC name of 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 89091415) is 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

What is the SMILES notation for 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?

The canonical SMILES for 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2[C@H]1c2c(c(-c3cccs3)c3c(c2OC)OCO3)CCN1I.

What is the InChIKey of 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?

The InChIKey is NSAAFOBNBUDBMX-FIWHBWSRSA-N. The full InChI is InChI=1S/C25H22INO7S/c1-29-14-7-6-13-18(21(14)30-2)25(28)34-20(13)19-17-12(8-9-27(19)26)16(15-5-4-10-35-15)23-24(22(17)31-3)33-11-32-23/h4-7,10,19-20H,8-9,11H2,1-3H3/t19-,20?/m1/s1.

What are the key properties of 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?

3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 607.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R)-6-iodo-4-methoxy-9-thiophen-2-yl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 89091415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).