1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one

C25H22N4O4S — CID 17456887

About 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one

1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one (PubChem CID 17456887) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one
• PubChem CID: 17456887
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)Cn2c(=O)cnc3ccccc32)cc1OC
• InChI: InChI=1S/C25H22N4O4S/c1-32-21-10-9-16(12-22(21)33-2)20-13-18(23-8-5-11-34-23)27-29(20)25(31)15-28-19-7-4-3-6-17(19)26-14-24(28)30/h3-12,14,20H,13,15H2,1-2H3
• InChIKey: XETJNZVKKHIODQ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 86.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one?

The IUPAC name of 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one (CID 17456887) is 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one.

What is the SMILES notation for 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one?

The canonical SMILES for 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one is COc1ccc(C2CC(c3cccs3)=NN2C(=O)Cn2c(=O)cnc3ccccc32)cc1OC.

What is the InChIKey of 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one?

The InChIKey is XETJNZVKKHIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-32-21-10-9-16(12-22(21)33-2)20-13-18(23-8-5-11-34-23)27-29(20)25(31)15-28-19-7-4-3-6-17(19)26-14-24(28)30/h3-12,14,20H,13,15H2,1-2H3.

What are the key properties of 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one?

1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one has a molecular weight of 474.54 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]quinoxalin-2-one is sourced from PubChem (CID 17456887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).