methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H23FN2O5S2 — CID 74807394

About methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 74807394) has the molecular formula C21H23FN2O5S2 and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 74807394
• Molecular Formula: C21H23FN2O5S2
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.10
• IUPAC Name: methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CC=C(C)C(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(F)cc3)c2C(=O)OC)C1
• InChI: InChI=1S/C21H23FN2O5S2/c1-4-13(2)19(25)24-10-9-16-17(12-24)30-21(18(16)20(26)29-3)31(27,28)23-11-14-5-7-15(22)8-6-14/h4-8,23H,9-12H2,1-3H3
• InChIKey: LSUIXMSXGSSIHZ-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 74807394) is methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CC=C(C)C(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(F)cc3)c2C(=O)OC)C1.

What is the InChIKey of methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is LSUIXMSXGSSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S2/c1-4-13(2)19(25)24-10-9-16-17(12-24)30-21(18(16)20(26)29-3)31(27,28)23-11-14-5-7-15(22)8-6-14/h4-8,23H,9-12H2,1-3H3.

What are the key properties of methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-fluorophenyl)methylsulfamoyl]-6-(2-methylbut-2-enoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 74807394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).