[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate

C24H26N2O7S2 — CID 15278477

About [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate

[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 15278477) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
• PubChem CID: 15278477
• Molecular Formula: C24H26N2O7S2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.12
• IUPAC Name: [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
• SMILES: CCn1ncc(C(=O)c2ccc3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H26N2O7S2/c1-5-26-24(33-35(30,31)17-8-6-15(2)7-9-17)19(14-25-26)23(27)18-10-11-21-22(16(18)3)20(32-4)12-13-34(21,28)29/h6-11,14,20H,5,12-13H2,1-4H3
• InChIKey: XLLBPCLGYZFWPA-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 121.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The IUPAC name of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 15278477) is [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

What is the SMILES notation for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The canonical SMILES for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate is CCn1ncc(C(=O)c2ccc3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

The InChIKey is XLLBPCLGYZFWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-5-26-24(33-35(30,31)17-8-6-15(2)7-9-17)19(14-25-26)23(27)18-10-11-21-22(16(18)3)20(32-4)12-13-34(21,28)29/h6-11,14,20H,5,12-13H2,1-4H3.

What are the key properties of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?

[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 518.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15278477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).