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

C23H26N2O6S — CID 43033207

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(N3CCCC3=O)c2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N2O6S/c1-15-11-20(16(2)25(15)19-8-10-32(29,30)14-19)21(26)13-31-23(28)17-5-3-6-18(12-17)24-9-4-7-22(24)27/h3,5-6,11-12,19H,4,7-10,13-14H2,1-2H3
InChIKeyDKVUVPFDFYWIKZ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.63
Rot. Bonds6

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

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 43033207) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID43033207
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(N3CCCC3=O)c2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N2O6S/c1-15-11-20(16(2)25(15)19-8-10-32(29,30)14-19)21(26)13-31-23(28)17-5-3-6-18(12-17)24-9-4-7-22(24)27/h3,5-6,11-12,19H,4,7-10,13-14H2,1-2H3
InChIKeyDKVUVPFDFYWIKZ-UHFFFAOYSA-N
XLogP2.63
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307206
[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] 3,5-dimethoxy-4-methylbenzoate
CID 46795096
[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-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609934
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661852
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017395
[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] 3-ethoxy-4-methoxybenzoate
CID 42984299
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026679
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860036

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 43033207) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is Cc1cc(C(=O)COC(=O)c2cccc(N3CCCC3=O)c2)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] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is DKVUVPFDFYWIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-15-11-20(16(2)25(15)19-8-10-32(29,30)14-19)21(26)13-31-23(28)17-5-3-6-18(12-17)24-9-4-7-22(24)27/h3,5-6,11-12,19H,4,7-10,13-14H2,1-2H3.
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 458.54 g/mol, XLogP of 2.63, 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] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 43033207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).