propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

C17H17NO3S — CID 2166331

IUPACpropyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C17H17NO3S/c1-2-11-21-17(20)13-5-7-14(8-6-13)18-16(19)10-9-15-4-3-12-22-15/h3-10,12H,2,11H2,1H3,(H,18,19)/b10-9+
InChIKeyLTSVDHSFOVINMV-MDZDMXLPSA-N
MW315.39 g/mol
LogP3.97
Rot. Bonds6

About propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (PubChem CID 2166331) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
PubChem CID2166331
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namepropyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C17H17NO3S/c1-2-11-21-17(20)13-5-7-14(8-6-13)18-16(19)10-9-15-4-3-12-22-15/h3-10,12H,2,11H2,1H3,(H,18,19)/b10-9+
InChIKeyLTSVDHSFOVINMV-MDZDMXLPSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (CID 2166331) is propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The InChIKey is LTSVDHSFOVINMV-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-11-21-17(20)13-5-7-14(8-6-13)18-16(19)10-9-15-4-3-12-22-15/h3-10,12H,2,11H2,1H3,(H,18,19)/b10-9+.
What are the key properties of propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate has a molecular weight of 315.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2166331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).