[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C18H21NO6S — CID 2364828

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)NCc2cccs2)cc(OC)c1OC
InChIInChI=1S/C18H21NO6S/c1-22-14-7-12(8-15(23-2)18(14)24-3)9-17(21)25-11-16(20)19-10-13-5-4-6-26-13/h4-8H,9-11H2,1-3H3,(H,19,20)
InChIKeyIXMGYDFWGZLYOP-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.18
Rot. Bonds9

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 2364828) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID2364828
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)NCc2cccs2)cc(OC)c1OC
InChIInChI=1S/C18H21NO6S/c1-22-14-7-12(8-15(23-2)18(14)24-3)9-17(21)25-11-16(20)19-10-13-5-4-6-26-13/h4-8H,9-11H2,1-3H3,(H,19,20)
InChIKeyIXMGYDFWGZLYOP-UHFFFAOYSA-N
XLogP2.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 2364828) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)NCc2cccs2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is IXMGYDFWGZLYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-22-14-7-12(8-15(23-2)18(14)24-3)9-17(21)25-11-16(20)19-10-13-5-4-6-26-13/h4-8H,9-11H2,1-3H3,(H,19,20).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 379.43 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 2364828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).