[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

C20H17N3O5S2 — CID 42984105

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate (PubChem CID 42984105) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate.

Molecular Properties

• Compound Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
• PubChem CID: 42984105
• Molecular Formula: C20H17N3O5S2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.06
• IUPAC Name: [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
• SMILES: O=C(CNC(=O)c1ccco1)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1
• InChI: InChI=1S/C20H17N3O5S2/c24-18(12-28-19(25)11-21-20(26)15-4-1-7-27-15)23-14(17-6-3-9-30-17)10-13(22-23)16-5-2-8-29-16/h1-9,14H,10-12H2,(H,21,26)
• InChIKey: GIJOEFRBIBQSOL-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
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] 2-(furan-2-carbonylamino)acetate?

The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate (CID 42984105) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate.

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

The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate is O=C(CNC(=O)c1ccco1)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1.

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

The InChIKey is GIJOEFRBIBQSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c24-18(12-28-19(25)11-21-20(26)15-4-1-7-27-15)23-14(17-6-3-9-30-17)10-13(22-23)16-5-2-8-29-16/h1-9,14H,10-12H2,(H,21,26).

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

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate has a molecular weight of 443.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 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] 2-(furan-2-carbonylamino)acetate is sourced from PubChem (CID 42984105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).