4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide

C19H22N2O5S — CID 42900532

IUPAC4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
SMILESCc1cc(C(=O)COc2ccc(C(N)=O)cc2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O5S/c1-12-9-17(13(2)21(12)15-7-8-27(24,25)11-15)18(22)10-26-16-5-3-14(4-6-16)19(20)23/h3-6,9,15H,7-8,10-11H2,1-2H3,(H2,20,23)
InChIKeyBHPQYZHYIHBYQX-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.83
Rot. Bonds6

About 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide

4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide (PubChem CID 42900532) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
PubChem CID42900532
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
SMILESCc1cc(C(=O)COc2ccc(C(N)=O)cc2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N2O5S/c1-12-9-17(13(2)21(12)15-7-8-27(24,25)11-15)18(22)10-26-16-5-3-14(4-6-16)19(20)23/h3-6,9,15H,7-8,10-11H2,1-2H3,(H2,20,23)
InChIKeyBHPQYZHYIHBYQX-UHFFFAOYSA-N
XLogP1.83
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The IUPAC name of 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide (CID 42900532) is 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide.
What is the SMILES notation for 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The canonical SMILES for 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide is Cc1cc(C(=O)COc2ccc(C(N)=O)cc2)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
The InChIKey is BHPQYZHYIHBYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-12-9-17(13(2)21(12)15-7-8-27(24,25)11-15)18(22)10-26-16-5-3-14(4-6-16)19(20)23/h3-6,9,15H,7-8,10-11H2,1-2H3,(H2,20,23).
What are the key properties of 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide?
4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide has a molecular weight of 390.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 42900532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).