propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate

C16H17NO3S — CID 2273311

IUPACpropyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C16H17NO3S/c1-2-9-20-16(19)12-5-7-13(8-6-12)17-15(18)11-14-4-3-10-21-14/h3-8,10H,2,9,11H2,1H3,(H,17,18)
InChIKeyJPFMJXUTWIWHMP-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.50
Rot. Bonds6

About propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate

propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 2273311) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID2273311
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namepropyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C16H17NO3S/c1-2-9-20-16(19)12-5-7-13(8-6-12)17-15(18)11-14-4-3-10-21-14/h3-8,10H,2,9,11H2,1H3,(H,17,18)
InChIKeyJPFMJXUTWIWHMP-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate (CID 2273311) is propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate is CCCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1.
What is the InChIKey of propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is JPFMJXUTWIWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-2-9-20-16(19)12-5-7-13(8-6-12)17-15(18)11-14-4-3-10-21-14/h3-8,10H,2,9,11H2,1H3,(H,17,18).
What are the key properties of propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate?
propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 303.38 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 2273311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).