methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H25F3N2O4S2 — CID 29153428

About methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 29153428) has the molecular formula C21H25F3N2O4S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 29153428
• Molecular Formula: C21H25F3N2O4S2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.12
• IUPAC Name: methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(S(=O)(=O)N(C)CC(C)C)sc2c1CCN(Cc1cc(F)c(F)c(F)c1)C2
• InChI: InChI=1S/C21H25F3N2O4S2/c1-12(2)9-25(3)32(28,29)21-18(20(27)30-4)14-5-6-26(11-17(14)31-21)10-13-7-15(22)19(24)16(23)8-13/h7-8,12H,5-6,9-11H2,1-4H3
• InChIKey: HYNLCHAKUKSQKO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 66.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 29153428) is methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)N(C)CC(C)C)sc2c1CCN(Cc1cc(F)c(F)c(F)c1)C2.

What is the InChIKey of methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is HYNLCHAKUKSQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O4S2/c1-12(2)9-25(3)32(28,29)21-18(20(27)30-4)14-5-6-26(11-17(14)31-21)10-13-7-15(22)19(24)16(23)8-13/h7-8,12H,5-6,9-11H2,1-4H3.

What are the key properties of methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-[(3,4,5-trifluorophenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 29153428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).