1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide

C20H32IN3O4S — CID 111381687

About 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide

1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111381687) has the molecular formula C20H32IN3O4S and a molecular weight of 537.46 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111381687
• Molecular Formula: C20H32IN3O4S
• Molecular Weight: 537.46 g/mol
• Exact Mass: 537.12
• IUPAC Name: 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCC1CCS(=O)(=O)C1.I
• InChI: InChI=1S/C20H31N3O4S.HI/c1-4-21-20(22-11-15-6-7-28(24,25)13-15)23-12-17-10-19-16(8-14(3)27-19)9-18(17)26-5-2;/h9-10,14-15H,4-8,11-13H2,1-3H3,(H2,21,22,23);1H
• InChIKey: BREDYTKYYBUPCI-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111381687) is 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCC1CCS(=O)(=O)C1.I.

What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is BREDYTKYYBUPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S.HI/c1-4-21-20(22-11-15-6-7-28(24,25)13-15)23-12-17-10-19-16(8-14(3)27-19)9-18(17)26-5-2;/h9-10,14-15H,4-8,11-13H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide?

1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 537.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111381687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).