1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one

C21H25NO5S — CID 8604729

About 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one

1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one (PubChem CID 8604729) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one
• PubChem CID: 8604729
• Molecular Formula: C21H25NO5S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.15
• IUPAC Name: 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)cc1
• InChI: InChI=1S/C21H25NO5S/c1-4-20(23)16-5-7-18(8-6-16)27-12-21(24)19-11-14(2)22(15(19)3)17-9-10-28(25,26)13-17/h5-8,11,17H,4,9-10,12-13H2,1-3H3/t17-/m0/s1
• InChIKey: HKIQZYNRLARLPW-KRWDZBQOSA-N
• XLogP: 3.32
• TPSA: 82.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one?

The IUPAC name of 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one (CID 8604729) is 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one.

What is the SMILES notation for 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one?

The canonical SMILES for 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)cc1.

What is the InChIKey of 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one?

The InChIKey is HKIQZYNRLARLPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-20(23)16-5-7-18(8-6-16)27-12-21(24)19-11-14(2)22(15(19)3)17-9-10-28(25,26)13-17/h5-8,11,17H,4,9-10,12-13H2,1-3H3/t17-/m0/s1.

What are the key properties of 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one?

1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one has a molecular weight of 403.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]phenyl]propan-1-one is sourced from PubChem (CID 8604729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).