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

C20H26N2O6S2 — CID 24819784

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O6S2/c1-21(15-8-11-30(26,27)14-15)18(23)12-28-20(25)16-6-2-3-7-17(16)29-13-19(24)22-9-4-5-10-22/h2-3,6-7,15H,4-5,8-14H2,1H3
InChIKeyPBANPFOIOZSFHA-UHFFFAOYSA-N
MW454.57 g/mol
LogP1.20
Rot. Bonds7

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 24819784) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID24819784
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H26N2O6S2/c1-21(15-8-11-30(26,27)14-15)18(23)12-28-20(25)16-6-2-3-7-17(16)29-13-19(24)22-9-4-5-10-22/h2-3,6-7,15H,4-5,8-14H2,1H3
InChIKeyPBANPFOIOZSFHA-UHFFFAOYSA-N
XLogP1.20
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 51.20
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)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 24819784) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is PBANPFOIOZSFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-21(15-8-11-30(26,27)14-15)18(23)12-28-20(25)16-6-2-3-7-17(16)29-13-19(24)22-9-4-5-10-22/h2-3,6-7,15H,4-5,8-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 454.57 g/mol, XLogP of 1.20, 7 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)-methylamino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 24819784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).