[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate

C22H22N2O5S — CID 46790349

IUPAC[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3ccccc3n2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O5S/c1-14-11-18(15(2)24(14)17-9-10-30(27,28)13-17)21(25)12-29-22(26)20-8-7-16-5-3-4-6-19(16)23-20/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyDFSKJVOWBMFMEB-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.05
Rot. Bonds5

About [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate

[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate (PubChem CID 46790349) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate
PubChem CID46790349
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3ccccc3n2)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N2O5S/c1-14-11-18(15(2)24(14)17-9-10-30(27,28)13-17)21(25)12-29-22(26)20-8-7-16-5-3-4-6-19(16)23-20/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyDFSKJVOWBMFMEB-UHFFFAOYSA-N
XLogP3.05
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 7776118
[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-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661852
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-yloxyethanone
CID 51914835
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 46815666
[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-methyl-1,2-oxazole-5-carboxylate
CID 46672341
[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] 6-chloropyridine-3-carboxylate
CID 8017395
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 46817291
[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] quinoline-2-carboxylate?
The IUPAC name of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate (CID 46790349) is [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3ccccc3n2)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] quinoline-2-carboxylate?
The InChIKey is DFSKJVOWBMFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14-11-18(15(2)24(14)17-9-10-30(27,28)13-17)21(25)12-29-22(26)20-8-7-16-5-3-4-6-19(16)23-20/h3-8,11,17H,9-10,12-13H2,1-2H3.
What are the key properties of [2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate?
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.05, 5 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] quinoline-2-carboxylate is sourced from PubChem (CID 46790349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).