[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C21H28N2O6S2 — CID 24978973

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N2O6S2/c1-2-23(16-9-12-31(27,28)15-16)19(24)13-29-21(26)17-7-3-4-8-18(17)30-14-20(25)22-10-5-6-11-22/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyMYGQAIWJRJVXSQ-UHFFFAOYSA-N
MW468.60 g/mol
LogP1.59
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 24978973) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID24978973
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H28N2O6S2/c1-2-23(16-9-12-31(27,28)15-16)19(24)13-29-21(26)17-7-3-4-8-18(17)30-14-20(25)22-10-5-6-11-22/h3-4,7-8,16H,2,5-6,9-15H2,1H3
InChIKeyMYGQAIWJRJVXSQ-UHFFFAOYSA-N
XLogP1.59
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 24978973) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is CCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is MYGQAIWJRJVXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S2/c1-2-23(16-9-12-31(27,28)15-16)19(24)13-29-21(26)17-7-3-4-8-18(17)30-14-20(25)22-10-5-6-11-22/h3-4,7-8,16H,2,5-6,9-15H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 468.60 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 24978973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).