methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate

C16H17NO4S — CID 9265870

IUPACmethyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2ccsc2)ccc1OC
InChIInChI=1S/C16H17NO4S/c1-20-14-4-3-11(7-13(14)16(19)21-2)9-17-15(18)8-12-5-6-22-10-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyYVUURPASMBYYLS-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.40
Rot. Bonds6

About methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate

methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate (PubChem CID 9265870) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate
PubChem CID9265870
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cc2ccsc2)ccc1OC
InChIInChI=1S/C16H17NO4S/c1-20-14-4-3-11(7-13(14)16(19)21-2)9-17-15(18)8-12-5-6-22-10-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyYVUURPASMBYYLS-UHFFFAOYSA-N
XLogP2.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate (CID 9265870) is methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate is COC(=O)c1cc(CNC(=O)Cc2ccsc2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate?
The InChIKey is YVUURPASMBYYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-20-14-4-3-11(7-13(14)16(19)21-2)9-17-15(18)8-12-5-6-22-10-12/h3-7,10H,8-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate?
methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate has a molecular weight of 319.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[(2-thiophen-3-ylacetyl)amino]methyl]benzoate is sourced from PubChem (CID 9265870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).