2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate

C22H21NO5S — CID 7492050

IUPAC2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
SMILESCCOc1ccc(OCCOC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C22H21NO5S/c1-2-26-18-8-10-19(11-9-18)27-12-13-28-22(25)16-5-3-6-17(15-16)23-21(24)20-7-4-14-29-20/h3-11,14-15H,2,12-13H2,1H3,(H,23,24)
InChIKeyUMCBJPGSMORQTP-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.63
Rot. Bonds9

About 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate

2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7492050) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7492050
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
SMILESCCOc1ccc(OCCOC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1
InChIInChI=1S/C22H21NO5S/c1-2-26-18-8-10-19(11-9-18)27-12-13-28-22(25)16-5-3-6-17(15-16)23-21(24)20-7-4-14-29-20/h3-11,14-15H,2,12-13H2,1H3,(H,23,24)
InChIKeyUMCBJPGSMORQTP-UHFFFAOYSA-N
XLogP4.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.63
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

2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492077
N-[3-[(3-propoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 34368537
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
N-[3-(2-phenoxyethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27758223
[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 8597716
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
(2-fluorophenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7888664
(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate
CID 7842385

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate (CID 7492050) is 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate is CCOc1ccc(OCCOC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is UMCBJPGSMORQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-2-26-18-8-10-19(11-9-18)27-12-13-28-22(25)16-5-3-6-17(15-16)23-21(24)20-7-4-14-29-20/h3-11,14-15H,2,12-13H2,1H3,(H,23,24).
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate?
2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 411.48 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7492050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).