methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate

C17H17NO5S — CID 2369195

IUPACmethyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)Cc2ccsc2)cc1
InChIInChI=1S/C17H17NO5S/c1-22-17(21)14-4-2-12(3-5-14)9-18-15(19)10-23-16(20)8-13-6-7-24-11-13/h2-7,11H,8-10H2,1H3,(H,18,19)
InChIKeyBWXZCJGESHIYFS-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.94
Rot. Bonds7

About methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate

methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate (PubChem CID 2369195) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate
PubChem CID2369195
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Namemethyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)Cc2ccsc2)cc1
InChIInChI=1S/C17H17NO5S/c1-22-17(21)14-4-2-12(3-5-14)9-18-15(19)10-23-16(20)8-13-6-7-24-11-13/h2-7,11H,8-10H2,1H3,(H,18,19)
InChIKeyBWXZCJGESHIYFS-UHFFFAOYSA-N
XLogP1.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate (CID 2369195) is methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)Cc2ccsc2)cc1.
What is the InChIKey of methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate?
The InChIKey is BWXZCJGESHIYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-17(21)14-4-2-12(3-5-14)9-18-15(19)10-23-16(20)8-13-6-7-24-11-13/h2-7,11H,8-10H2,1H3,(H,18,19).
What are the key properties of methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate has a molecular weight of 347.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 2369195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).