[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

C20H23NO5S2 — CID 8665513

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c(C)n1C
InChIInChI=1S/C20H23NO5S2/c1-13-10-17(14(2)21(13)3)18(22)11-26-20(23)16-6-4-5-7-19(16)27-15-8-9-28(24,25)12-15/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m1/s1
InChIKeySLIYQNZYQCRBGG-OAHLLOKOSA-N
MW421.54 g/mol
LogP2.96
Rot. Bonds6

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 8665513) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID8665513
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c(C)n1C
InChIInChI=1S/C20H23NO5S2/c1-13-10-17(14(2)21(13)3)18(22)11-26-20(23)16-6-4-5-7-19(16)27-15-8-9-28(24,25)12-15/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m1/s1
InChIKeySLIYQNZYQCRBGG-OAHLLOKOSA-N
XLogP2.96
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665412
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665399
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665647
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665664
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 8665513) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is Cc1cc(C(=O)COC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is SLIYQNZYQCRBGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-13-10-17(14(2)21(13)3)18(22)11-26-20(23)16-6-4-5-7-19(16)27-15-8-9-28(24,25)12-15/h4-7,10,15H,8-9,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 421.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 8665513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).