[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate

C24H26N2O6S2 — CID 59125839

About [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate

[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 59125839) has the molecular formula C24H26N2O6S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
• PubChem CID: 59125839
• Molecular Formula: C24H26N2O6S2
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.12
• IUPAC Name: [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
• SMILES: CCn1ncc(C(=O)c2cc(C)c3c(c2C)C(C)CS3(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H26N2O6S2/c1-6-26-24(32-34(30,31)18-9-7-14(2)8-10-18)20(12-25-26)22(27)19-11-15(3)23-21(17(19)5)16(4)13-33(23,28)29/h7-12,16H,6,13H2,1-5H3
• InChIKey: RMHDSGQDNJNLLE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 112.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The IUPAC name of [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 59125839) is [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate is CCn1ncc(C(=O)c2cc(C)c3c(c2C)C(C)CS3(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The InChIKey is RMHDSGQDNJNLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S2/c1-6-26-24(32-34(30,31)18-9-7-14(2)8-10-18)20(12-25-26)22(27)19-11-15(3)23-21(17(19)5)16(4)13-33(23,28)29/h7-12,16H,6,13H2,1-5H3.

What are the key properties of [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 502.61 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59125839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).