2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide

C25H33N5O6S2 — CID 22985341

About 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide

2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide (PubChem CID 22985341) has the molecular formula C25H33N5O6S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide
• PubChem CID: 22985341
• Molecular Formula: C25H33N5O6S2
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.19
• IUPAC Name: 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide
• SMILES: CCCO/N=C(\N)c1ccc(CNC(=O)CN2CCCCC(NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)s1
• InChI: InChI=1S/C25H33N5O6S2/c1-2-12-36-28-24(26)22-9-6-18(37-22)15-27-23(31)16-30-11-4-3-5-20(25(30)32)29-38(33,34)19-7-8-21-17(14-19)10-13-35-21/h6-9,14,20,29H,2-5,10-13,15-16H2,1H3,(H2,26,28)(H,27,31)
• InChIKey: NFMJTYTVSINCEE-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 152.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide?

The IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide (CID 22985341) is 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide?

The canonical SMILES for 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide is CCCO/N=C(\N)c1ccc(CNC(=O)CN2CCCCC(NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)s1.

What is the InChIKey of 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide?

The InChIKey is NFMJTYTVSINCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S2/c1-2-12-36-28-24(26)22-9-6-18(37-22)15-27-23(31)16-30-11-4-3-5-20(25(30)32)29-38(33,34)19-7-8-21-17(14-19)10-13-35-21/h6-9,14,20,29H,2-5,10-13,15-16H2,1H3,(H2,26,28)(H,27,31).

What are the key properties of 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide?

2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 563.70 g/mol, XLogP of 1.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 22985341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).