5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide

C25H31FN4O5S2 — CID 88899409

About 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide

5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 88899409) has the molecular formula C25H31FN4O5S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 88899409
• Molecular Formula: C25H31FN4O5S2
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.17
• IUPAC Name: 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide
• SMILES: C=S1(=O)CCCN1CCCN(c1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1CC)S(C)(=O)=O
• InChI: InChI=1S/C25H31FN4O5S2/c1-5-17-16-20-21(24(31)27-2)22(18-8-10-19(26)11-9-18)35-25(20)28-23(17)30(37(4,33)34)14-6-12-29-13-7-15-36(29,3)32/h8-11,16H,3,5-7,12-15H2,1-2,4H3,(H,27,31)
• InChIKey: CAZPYMADOVZHDI-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide (CID 88899409) is 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide is C=S1(=O)CCCN1CCCN(c1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1CC)S(C)(=O)=O.

What is the InChIKey of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is CAZPYMADOVZHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S2/c1-5-17-16-20-21(24(31)27-2)22(18-8-10-19(26)11-9-18)35-25(20)28-23(17)30(37(4,33)34)14-6-12-29-13-7-15-36(29,3)32/h8-11,16H,3,5-7,12-15H2,1-2,4H3,(H,27,31).

What are the key properties of 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide?

5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 88899409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).