methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H26N2O5S2 — CID 42429001

About methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 42429001) has the molecular formula C24H26N2O5S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 42429001
• Molecular Formula: C24H26N2O5S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.13
• IUPAC Name: methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)C2
• InChI: InChI=1S/C24H26N2O5S2/c1-14-5-3-4-6-19(14)25-33(29,30)24-21(23(28)31-2)17-9-10-26(13-20(17)32-24)22(27)18-12-15-7-8-16(18)11-15/h3-8,15-16,18,25H,9-13H2,1-2H3/t15-,16+,18+/m1/s1
• InChIKey: CHURDUDLRRLZOI-RYRKJORJSA-N
• XLogP: 3.74
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 42429001) is methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)C2.

What is the InChIKey of methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is CHURDUDLRRLZOI-RYRKJORJSA-N. The full InChI is InChI=1S/C24H26N2O5S2/c1-14-5-3-4-6-19(14)25-33(29,30)24-21(23(28)31-2)17-9-10-26(13-20(17)32-24)22(27)18-12-15-7-8-16(18)11-15/h3-8,15-16,18,25H,9-13H2,1-2H3/t15-,16+,18+/m1/s1.

What are the key properties of methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-[(2-methylphenyl)sulfamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 42429001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).