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

C15H16N2O3S — CID 118760392

IUPACmethyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CN)cc(NC(=O)Cc2ccsc2)c1
InChIInChI=1S/C15H16N2O3S/c1-20-15(19)12-4-11(8-16)5-13(7-12)17-14(18)6-10-2-3-21-9-10/h2-5,7,9H,6,8,16H2,1H3,(H,17,18)
InChIKeyAQVGQRKPFLGUIO-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.17
Rot. Bonds5

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

methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate (PubChem CID 118760392) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate
PubChem CID118760392
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(CN)cc(NC(=O)Cc2ccsc2)c1
InChIInChI=1S/C15H16N2O3S/c1-20-15(19)12-4-11(8-16)5-13(7-12)17-14(18)6-10-2-3-21-9-10/h2-5,7,9H,6,8,16H2,1H3,(H,17,18)
InChIKeyAQVGQRKPFLGUIO-UHFFFAOYSA-N
XLogP2.17
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The IUPAC name of methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate (CID 118760392) is methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate is COC(=O)c1cc(CN)cc(NC(=O)Cc2ccsc2)c1.
What is the InChIKey of methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
The InChIKey is AQVGQRKPFLGUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-20-15(19)12-4-11(8-16)5-13(7-12)17-14(18)6-10-2-3-21-9-10/h2-5,7,9H,6,8,16H2,1H3,(H,17,18).
What are the key properties of methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate?
methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-5-[(2-thiophen-3-ylacetyl)amino]benzoate is sourced from PubChem (CID 118760392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).