6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine

C28H34N3O7S- — CID 66663403

About 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine

6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66663403) has the molecular formula C28H34N3O7S- and a molecular weight of 556.66 g/mol. Its IUPAC name is 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
• PubChem CID: 66663403
• Molecular Formula: C28H34N3O7S-
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.21
• IUPAC Name: 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
• SMILES: CCc1ccc(-c2oc3nc(CN(CCCC(C)(OC)C(=O)O)S(=O)[O-])c(C4CC4)cc3c2C(=O)NC)cc1
• InChI: InChI=1S/C28H35N3O7S/c1-5-17-7-9-19(10-8-17)24-23(25(32)29-3)21-15-20(18-11-12-18)22(30-26(21)38-24)16-31(39(35)36)14-6-13-28(2,37-4)27(33)34/h7-10,15,18H,5-6,11-14,16H2,1-4H3,(H,29,32)(H,33,34)(H,35,36)/p-1
• InChIKey: DBXFBTAXLKBWNI-UHFFFAOYSA-M
• XLogP: 4.16
• TPSA: 145.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The IUPAC name of 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66663403) is 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine.

What is the SMILES notation for 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The canonical SMILES for 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine is CCc1ccc(-c2oc3nc(CN(CCCC(C)(OC)C(=O)O)S(=O)[O-])c(C4CC4)cc3c2C(=O)NC)cc1.

What is the InChIKey of 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?

The InChIKey is DBXFBTAXLKBWNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35N3O7S/c1-5-17-7-9-19(10-8-17)24-23(25(32)29-3)21-15-20(18-11-12-18)22(30-26(21)38-24)16-31(39(35)36)14-6-13-28(2,37-4)27(33)34/h7-10,15,18H,5-6,11-14,16H2,1-4H3,(H,29,32)(H,33,34)(H,35,36)/p-1.

What are the key properties of 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?

6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 556.66 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66663403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).