[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate

C22H16N2O4S2 — CID 16502968

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate (PubChem CID 16502968) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
• PubChem CID: 16502968
• Molecular Formula: C22H16N2O4S2
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.06
• IUPAC Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
• SMILES: O=C(OCC(=O)N1N=C(c2cccs2)CC1c1cccs1)c1cc2ccccc2o1
• InChI: InChI=1S/C22H16N2O4S2/c25-21(13-27-22(26)18-11-14-5-1-2-6-17(14)28-18)24-16(20-8-4-10-30-20)12-15(23-24)19-7-3-9-29-19/h1-11,16H,12-13H2
• InChIKey: RPDFDCGVSIFDKI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 72.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?

The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate (CID 16502968) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?

The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate is O=C(OCC(=O)N1N=C(c2cccs2)CC1c1cccs1)c1cc2ccccc2o1.

What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?

The InChIKey is RPDFDCGVSIFDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c25-21(13-27-22(26)18-11-14-5-1-2-6-17(14)28-18)24-16(20-8-4-10-30-20)12-15(23-24)19-7-3-9-29-19/h1-11,16H,12-13H2.

What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate?

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 16502968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).