methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H28N4O5S2 — CID 42478998

About methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 42478998) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 42478998
• Molecular Formula: C22H28N4O5S2
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.15
• IUPAC Name: methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1cc(C)[nH]n1)C2
• InChI: InChI=1S/C22H28N4O5S2/c1-14-12-17(25-24-14)20(27)26-11-9-16-18(13-26)32-22(19(16)21(28)31-2)33(29,30)23-10-8-15-6-4-3-5-7-15/h6,12,23H,3-5,7-11,13H2,1-2H3,(H,24,25)
• InChIKey: QACJCKBKHSUYFI-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 42478998) is methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1cc(C)[nH]n1)C2.

What is the InChIKey of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is QACJCKBKHSUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-14-12-17(25-24-14)20(27)26-11-9-16-18(13-26)32-22(19(16)21(28)31-2)33(29,30)23-10-8-15-6-4-3-5-7-15/h6,12,23H,3-5,7-11,13H2,1-2H3,(H,24,25).

What are the key properties of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 42478998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).