6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine

C31H39N3O8S — CID 122472687

About 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine

6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 122472687) has the molecular formula C31H39N3O8S and a molecular weight of 613.73 g/mol. Its IUPAC name is 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
• PubChem CID: 122472687
• Molecular Formula: C31H39N3O8S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.25
• IUPAC Name: 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
• SMILES: CCc1ccc(-c2oc3nc(CN(CCCCC4(OC(=O)O)CCOCC4)S(=O)O)c(C4CC4)cc3c2C(=O)NC)cc1
• InChI: InChI=1S/C31H39N3O8S/c1-3-20-6-8-22(9-7-20)27-26(28(35)32-2)24-18-23(21-10-11-21)25(33-29(24)41-27)19-34(43(38)39)15-5-4-12-31(42-30(36)37)13-16-40-17-14-31/h6-9,18,21H,3-5,10-17,19H2,1-2H3,(H,32,35)(H,36,37)(H,38,39)
• InChIKey: KSKOCVLQERBTOT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 151.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The IUPAC name of 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 122472687) is 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine.

What is the SMILES notation for 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The canonical SMILES for 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine is CCc1ccc(-c2oc3nc(CN(CCCCC4(OC(=O)O)CCOCC4)S(=O)O)c(C4CC4)cc3c2C(=O)NC)cc1.

What is the InChIKey of 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The InChIKey is KSKOCVLQERBTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O8S/c1-3-20-6-8-22(9-7-20)27-26(28(35)32-2)24-18-23(21-10-11-21)25(33-29(24)41-27)19-34(43(38)39)15-5-4-12-31(42-30(36)37)13-16-40-17-14-31/h6-9,18,21H,3-5,10-17,19H2,1-2H3,(H,32,35)(H,36,37)(H,38,39).

What are the key properties of 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?

6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 613.73 g/mol, XLogP of 5.65, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(4-carboxyoxyoxan-4-yl)butyl-sulfinoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 122472687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).