[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate

C22H24N2O7S — CID 43027208

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (PubChem CID 43027208) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.

Molecular Properties

• Compound Name: [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
• PubChem CID: 43027208
• Molecular Formula: C22H24N2O7S
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.13
• IUPAC Name: [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
• SMILES: Cc1cc(C(=O)COC(=O)CC2Oc3ccccc3NC2=O)c(C)n1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H24N2O7S/c1-13-9-16(14(2)24(13)15-7-8-32(28,29)12-15)18(25)11-30-21(26)10-20-22(27)23-17-5-3-4-6-19(17)31-20/h3-6,9,15,20H,7-8,10-12H2,1-2H3,(H,23,27)
• InChIKey: QUMWETIRZCVUCA-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 120.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?

The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate (CID 43027208) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate.

What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?

The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is Cc1cc(C(=O)COC(=O)CC2Oc3ccccc3NC2=O)c(C)n1C1CCS(=O)(=O)C1.

What is the InChIKey of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?

The InChIKey is QUMWETIRZCVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-13-9-16(14(2)24(13)15-7-8-32(28,29)12-15)18(25)11-30-21(26)10-20-22(27)23-17-5-3-4-6-19(17)31-20/h3-6,9,15,20H,7-8,10-12H2,1-2H3,(H,23,27).

What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate?

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate has a molecular weight of 460.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate is sourced from PubChem (CID 43027208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).