4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium

C27H37N3O6PS+ — CID 123536144

About 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium

4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium (PubChem CID 123536144) has the molecular formula C27H37N3O6PS+ and a molecular weight of 562.65 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium.

Molecular Properties

• Compound Name: 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium
• PubChem CID: 123536144
• Molecular Formula: C27H37N3O6PS+
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium
• SMILES: CCO[P+](C)(O)CCCCN(c1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
• InChI: InChI=1S/C27H36N3O6PS/c1-6-35-37(4,32)16-8-7-15-30(38(5,33)34)25-21(19-13-14-19)17-22-23(26(31)28-3)24(36-27(22)29-25)20-11-9-18(2)10-12-20/h9-12,17,19,32H,6-8,13-16H2,1-5H3/p+1
• InChIKey: IOEBFAIVHLFXJY-UHFFFAOYSA-O
• XLogP: 5.09
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium?

The IUPAC name of 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium (CID 123536144) is 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium.

What is the SMILES notation for 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium?

The canonical SMILES for 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium is CCO[P+](C)(O)CCCCN(c1nc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O.

What is the InChIKey of 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium?

The InChIKey is IOEBFAIVHLFXJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H36N3O6PS/c1-6-35-37(4,32)16-8-7-15-30(38(5,33)34)25-21(19-13-14-19)17-22-23(26(31)28-3)24(36-27(22)29-25)20-11-9-18(2)10-12-20/h9-12,17,19,32H,6-8,13-16H2,1-5H3/p+1.

What are the key properties of 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium?

4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium has a molecular weight of 562.65 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]butyl-ethoxy-hydroxy-methylphosphanium is sourced from PubChem (CID 123536144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).