[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate

C19H21NO6S — CID 7797675

IUPAC[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO6S/c1-12-9-16(13(2)20(12)14-7-8-27(24,25)11-14)18(22)10-26-19(23)15-5-3-4-6-17(15)21/h3-6,9,14,21H,7-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyTYAGZUBMZUIDDE-CQSZACIVSA-N
MW391.45 g/mol
LogP2.21
Rot. Bonds5

About [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate

[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 7797675) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
PubChem CID7797675
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO6S/c1-12-9-16(13(2)20(12)14-7-8-27(24,25)11-14)18(22)10-26-19(23)15-5-3-4-6-17(15)21/h3-6,9,14,21H,7-8,10-11H2,1-2H3/t14-/m1/s1
InChIKeyTYAGZUBMZUIDDE-CQSZACIVSA-N
XLogP2.21
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661852
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860036
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 93253100
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoline-2-carboxylate
CID 46790349
[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-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026679
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] thieno[3,2-b][1]benzothiole-2-carboxylate
CID 55424839
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 46672341

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate (CID 7797675) is [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is TYAGZUBMZUIDDE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-12-9-16(13(2)20(12)14-7-8-27(24,25)11-14)18(22)10-26-19(23)15-5-3-4-6-17(15)21/h3-6,9,14,21H,7-8,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate?
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 391.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 7797675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).