butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate

C19H21NO5S — CID 7798928

IUPACbutyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)Cc2cccs2)cc1
InChIInChI=1S/C19H21NO5S/c1-2-3-10-24-19(23)14-6-8-15(9-7-14)20-17(21)13-25-18(22)12-16-5-4-11-26-16/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21)
InChIKeyBTBGTMAEKQTLDL-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.43
Rot. Bonds9

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

butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate (PubChem CID 7798928) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
PubChem CID7798928
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namebutyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)Cc2cccs2)cc1
InChIInChI=1S/C19H21NO5S/c1-2-3-10-24-19(23)14-6-8-15(9-7-14)20-17(21)13-25-18(22)12-16-5-4-11-26-16/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21)
InChIKeyBTBGTMAEKQTLDL-UHFFFAOYSA-N
XLogP3.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate
CID 7799286
[2-(4-ethylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799264
butyl 4-[[2-(2-naphthalen-1-ylacetyl)oxyacetyl]amino]benzoate
CID 7867111
ethyl 4-[[2-[2-(thiophen-2-ylmethylsulfanyl)acetyl]oxyacetyl]amino]benzoate
CID 8506477
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-[2-(3-methoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 8792619
propyl 4-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzoate
CID 2608891
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-thiophen-2-ylacetate
CID 7798869
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799163
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611
butyl 4-[[2-[2-(1-adamantyl)acetyl]oxyacetyl]amino]benzoate
CID 7695320
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 2-thiophen-2-ylacetate
CID 7799166

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate (CID 7798928) is butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)Cc2cccs2)cc1.
What is the InChIKey of butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate?
The InChIKey is BTBGTMAEKQTLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-2-3-10-24-19(23)14-6-8-15(9-7-14)20-17(21)13-25-18(22)12-16-5-4-11-26-16/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21).
What are the key properties of butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate?
butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2-thiophen-2-ylacetyl)oxyacetyl]amino]benzoate is sourced from PubChem (CID 7798928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).