[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C23H20ClN3O5S — CID 41446737

IUPAC[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C23H20ClN3O5S/c24-21-16-7-1-2-8-17(16)33-22(21)23(31)25-12-20(30)32-13-18(28)26-14-5-3-6-15(11-14)27-10-4-9-19(27)29/h1-3,5-8,11H,4,9-10,12-13H2,(H,25,31)(H,26,28)
InChIKeyKKPGQNLIKZTPNX-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.59
Rot. Bonds7

About [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 41446737) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID41446737
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(N2CCCC2=O)c1
InChIInChI=1S/C23H20ClN3O5S/c24-21-16-7-1-2-8-17(16)33-22(21)23(31)25-12-20(30)32-13-18(28)26-14-5-3-6-15(11-14)27-10-4-9-19(27)29/h1-3,5-8,11H,4,9-10,12-13H2,(H,25,31)(H,26,28)
InChIKeyKKPGQNLIKZTPNX-UHFFFAOYSA-N
XLogP3.59
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 41446737) is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(N2CCCC2=O)c1.
What is the InChIKey of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is KKPGQNLIKZTPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c24-21-16-7-1-2-8-17(16)33-22(21)23(31)25-12-20(30)32-13-18(28)26-14-5-3-6-15(11-14)27-10-4-9-19(27)29/h1-3,5-8,11H,4,9-10,12-13H2,(H,25,31)(H,26,28).
What are the key properties of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 485.95 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 41446737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).