[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate

C22H24F2N2O6S — CID 43029956

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCc1cc(C(=O)COC(=O)CCNC(=O)c2ccc(F)cc2F)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H24F2N2O6S/c1-13-9-18(14(2)26(13)16-6-8-33(30,31)12-16)20(27)11-32-21(28)5-7-25-22(29)17-4-3-15(23)10-19(17)24/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,25,29)
InChIKeySQHHAKSIQIJQSS-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.29
Rot. Bonds8

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate (PubChem CID 43029956) has the molecular formula C22H24F2N2O6S and a molecular weight of 482.51 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
PubChem CID43029956
Molecular FormulaC22H24F2N2O6S
Molecular Weight482.51 g/mol
Exact Mass482.13
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
SMILESCc1cc(C(=O)COC(=O)CCNC(=O)c2ccc(F)cc2F)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H24F2N2O6S/c1-13-9-18(14(2)26(13)16-6-8-33(30,31)12-16)20(27)11-32-21(28)5-7-25-22(29)17-4-3-15(23)10-19(17)24/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,25,29)
InChIKeySQHHAKSIQIJQSS-UHFFFAOYSA-N
XLogP2.29
TPSA111.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate 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] 3-cyclohexylpropanoate
CID 55315559
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 29462459
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270584
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663769
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 42987089
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317019
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759490
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-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55560963
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903932

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate (CID 43029956) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate is Cc1cc(C(=O)COC(=O)CCNC(=O)c2ccc(F)cc2F)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-[(2,4-difluorobenzoyl)amino]propanoate?
The InChIKey is SQHHAKSIQIJQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O6S/c1-13-9-18(14(2)26(13)16-6-8-33(30,31)12-16)20(27)11-32-21(28)5-7-25-22(29)17-4-3-15(23)10-19(17)24/h3-4,9-10,16H,5-8,11-12H2,1-2H3,(H,25,29).
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate has a molecular weight of 482.51 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 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-[(2,4-difluorobenzoyl)amino]propanoate is sourced from PubChem (CID 43029956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).