2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen

C26H25FN2O5S — CID 143636188

About 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen

2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen (PubChem CID 143636188) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen
• PubChem CID: 143636188
• Molecular Formula: C26H25FN2O5S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.15
• IUPAC Name: 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen
• SMILES: C=S(C)c1ccc(Nc2c(C(=O)OCc3ccccc3)oc3c(C(=O)OCC)cncc23)c(F)c1.[H][H]
• InChI: InChI=1S/C26H23FN2O5S.H2/c1-4-32-25(30)19-14-28-13-18-22(29-21-11-10-17(35(2)3)12-20(21)27)24(34-23(18)19)26(31)33-15-16-8-6-5-7-9-16;/h5-14,29H,2,4,15H2,1,3H3;1H
• InChIKey: NETXACYHYLNISL-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen?

The IUPAC name of 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen (CID 143636188) is 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen.

What is the SMILES notation for 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen?

The canonical SMILES for 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen is C=S(C)c1ccc(Nc2c(C(=O)OCc3ccccc3)oc3c(C(=O)OCC)cncc23)c(F)c1.[H][H].

What is the InChIKey of 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen?

The InChIKey is NETXACYHYLNISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5S.H2/c1-4-32-25(30)19-14-28-13-18-22(29-21-11-10-17(35(2)3)12-20(21)27)24(34-23(18)19)26(31)33-15-16-8-6-5-7-9-16;/h5-14,29H,2,4,15H2,1,3H3;1H.

What are the key properties of 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen?

2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen has a molecular weight of 496.56 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 7-O-ethyl 3-[2-fluoro-4-[methyl(methylidene)-λ4-sulfanyl]anilino]furo[3,2-c]pyridine-2,7-dicarboxylate;molecular hydrogen is sourced from PubChem (CID 143636188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).