[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C23H24N2O7S — CID 55307206

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C23H24N2O7S/c1-14-11-19(15(2)24(14)18-9-10-33(30,31)13-18)20(26)12-32-23(29)16-3-5-17(6-4-16)25-21(27)7-8-22(25)28/h3-6,11,18H,7-10,12-13H2,1-2H3
InChIKeyJLKIKLCVUBJXFV-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.16
Rot. Bonds6

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55307206) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55307206
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C23H24N2O7S/c1-14-11-19(15(2)24(14)18-9-10-33(30,31)13-18)20(26)12-32-23(29)16-3-5-17(6-4-16)25-21(27)7-8-22(25)28/h3-6,11,18H,7-10,12-13H2,1-2H3
InChIKeyJLKIKLCVUBJXFV-UHFFFAOYSA-N
XLogP2.16
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-formylbenzoate
CID 7966393
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 43033207
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017395
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 46795096
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 42984299
[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-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759490
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860036
4-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 42900532
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776118
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55307206) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)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] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is JLKIKLCVUBJXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-14-11-19(15(2)24(14)18-9-10-33(30,31)13-18)20(26)12-32-23(29)16-3-5-17(6-4-16)25-21(27)7-8-22(25)28/h3-6,11,18H,7-10,12-13H2,1-2H3.
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 472.52 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 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] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55307206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).