ethyl 4-(4-thiophen-2-ylbutylamino)benzoate

C17H21NO2S — CID 13079679

IUPACethyl 4-(4-thiophen-2-ylbutylamino)benzoate
SMILESCCOC(=O)c1ccc(NCCCCc2cccs2)cc1
InChIInChI=1S/C17H21NO2S/c1-2-20-17(19)14-8-10-15(11-9-14)18-12-4-3-6-16-7-5-13-21-16/h5,7-11,13,18H,2-4,6,12H2,1H3
InChIKeyGOOGEPWKPSBRMV-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.36
Rot. Bonds8

About ethyl 4-(4-thiophen-2-ylbutylamino)benzoate

ethyl 4-(4-thiophen-2-ylbutylamino)benzoate (PubChem CID 13079679) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 4-(4-thiophen-2-ylbutylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-thiophen-2-ylbutylamino)benzoate
PubChem CID13079679
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 4-(4-thiophen-2-ylbutylamino)benzoate
SMILESCCOC(=O)c1ccc(NCCCCc2cccs2)cc1
InChIInChI=1S/C17H21NO2S/c1-2-20-17(19)14-8-10-15(11-9-14)18-12-4-3-6-16-7-5-13-21-16/h5,7-11,13,18H,2-4,6,12H2,1H3
InChIKeyGOOGEPWKPSBRMV-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
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ethyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
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ethyl 4-[(3-methylthiophen-2-yl)methylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-thiophen-2-ylbutylamino)benzoate?
The IUPAC name of ethyl 4-(4-thiophen-2-ylbutylamino)benzoate (CID 13079679) is ethyl 4-(4-thiophen-2-ylbutylamino)benzoate.
What is the SMILES notation for ethyl 4-(4-thiophen-2-ylbutylamino)benzoate?
The canonical SMILES for ethyl 4-(4-thiophen-2-ylbutylamino)benzoate is CCOC(=O)c1ccc(NCCCCc2cccs2)cc1.
What is the InChIKey of ethyl 4-(4-thiophen-2-ylbutylamino)benzoate?
The InChIKey is GOOGEPWKPSBRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-20-17(19)14-8-10-15(11-9-14)18-12-4-3-6-16-7-5-13-21-16/h5,7-11,13,18H,2-4,6,12H2,1H3.
What are the key properties of ethyl 4-(4-thiophen-2-ylbutylamino)benzoate?
ethyl 4-(4-thiophen-2-ylbutylamino)benzoate has a molecular weight of 303.43 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-thiophen-2-ylbutylamino)benzoate is sourced from PubChem (CID 13079679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).