[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

C23H22N2O5S2 — CID 16516076

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (PubChem CID 16516076) has the molecular formula C23H22N2O5S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
• PubChem CID: 16516076
• Molecular Formula: C23H22N2O5S2
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.10
• IUPAC Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
• SMILES: CCOc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)cc1OC
• InChI: InChI=1S/C23H22N2O5S2/c1-3-29-18-9-8-15(12-19(18)28-2)23(27)30-14-22(26)25-17(21-7-5-11-32-21)13-16(24-25)20-6-4-10-31-20/h4-12,17H,3,13-14H2,1-2H3
• InChIKey: ZFVSATRCVRQRPN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 77.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?

The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate (CID 16516076) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate.

What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?

The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)CC2c2cccs2)cc1OC.

What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?

The InChIKey is ZFVSATRCVRQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S2/c1-3-29-18-9-8-15(12-19(18)28-2)23(27)30-14-22(26)25-17(21-7-5-11-32-21)13-16(24-25)20-6-4-10-31-20/h4-12,17H,3,13-14H2,1-2H3.

What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate?

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 470.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 16516076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).