[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

C23H24N2O6S — CID 42932671

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C23H24N2O6S/c1-14-10-20(16(3)25(14)17-8-9-32(29,30)13-17)21(26)12-31-22(27)11-24-15(2)18-6-4-5-7-19(18)23(24)28/h4-7,10,17H,2,8-9,11-13H2,1,3H3
InChIKeyVWCNTDFLJRAUEV-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.32
Rot. Bonds6

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (PubChem CID 42932671) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
PubChem CID42932671
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C23H24N2O6S/c1-14-10-20(16(3)25(14)17-8-9-32(29,30)13-17)21(26)12-31-22(27)11-24-15(2)18-6-4-5-7-19(18)23(24)28/h4-7,10,17H,2,8-9,11-13H2,1,3H3
InChIKeyVWCNTDFLJRAUEV-UHFFFAOYSA-N
XLogP2.32
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321766
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776118
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317019
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-cyclohexylpropanoate
CID 55315559
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-formylbenzoate
CID 7966393
4-O-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851556
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759490
[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
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386172
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 42987089

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (CID 42932671) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)c1cc(C)n(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The InChIKey is VWCNTDFLJRAUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-14-10-20(16(3)25(14)17-8-9-32(29,30)13-17)21(26)12-31-22(27)11-24-15(2)18-6-4-5-7-19(18)23(24)28/h4-7,10,17H,2,8-9,11-13H2,1,3H3.
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate has a molecular weight of 456.52 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1-methylidene-3-oxoisoindol-2-yl)acetate is sourced from PubChem (CID 42932671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).