[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C20H22N2O7S2 — CID 3502664

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H22N2O7S2/c23-17(18-5-2-12-30-18)6-7-20(25)29-14-19(24)21-15-3-1-4-16(13-15)31(26,27)22-8-10-28-11-9-22/h1-5,12-13H,6-11,14H2,(H,21,24)
InChIKeyGGBHEXCORSEWLJ-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.91
Rot. Bonds9

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 3502664) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID3502664
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H22N2O7S2/c23-17(18-5-2-12-30-18)6-7-20(25)29-14-19(24)21-15-3-1-4-16(13-15)31(26,27)22-8-10-28-11-9-22/h1-5,12-13H,6-11,14H2,(H,21,24)
InChIKeyGGBHEXCORSEWLJ-UHFFFAOYSA-N
XLogP1.91
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 3502664) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is GGBHEXCORSEWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c23-17(18-5-2-12-30-18)6-7-20(25)29-14-19(24)21-15-3-1-4-16(13-15)31(26,27)22-8-10-28-11-9-22/h1-5,12-13H,6-11,14H2,(H,21,24).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 466.54 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 3502664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).