cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H30N4O5S — CID 123879162

About cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123879162) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 123879162
• Molecular Formula: C24H30N4O5S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.19
• IUPAC Name: cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CC(=O)N1c2ccc(-c3cnn(C4CCS(=O)(=O)CC4)c3)cc2N(C(=O)OC2CCC2)CC1C
• InChI: InChI=1S/C24H30N4O5S/c1-16-14-26(24(30)33-21-4-3-5-21)23-12-18(6-7-22(23)28(16)17(2)29)19-13-25-27(15-19)20-8-10-34(31,32)11-9-20/h6-7,12-13,15-16,20-21H,3-5,8-11,14H2,1-2H3
• InChIKey: OCRGMHCAJOHZLW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 101.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 123879162) is cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CCS(=O)(=O)CC4)c3)cc2N(C(=O)OC2CCC2)CC1C.

What is the InChIKey of cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is OCRGMHCAJOHZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-16-14-26(24(30)33-21-4-3-5-21)23-12-18(6-7-22(23)28(16)17(2)29)19-13-25-27(15-19)20-8-10-34(31,32)11-9-20/h6-7,12-13,15-16,20-21H,3-5,8-11,14H2,1-2H3.

What are the key properties of cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123879162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).