ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

C19H21NO6S — CID 8709597

IUPACethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOCC(=O)OCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C19H21NO6S/c1-3-24-11-16(22)26-10-15(21)20-18-17(19(23)25-4-2)14(12-27-18)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
InChIKeyGDVMCZUHGDODSQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.11
Rot. Bonds9

About ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 8709597) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID8709597
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Nameethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOCC(=O)OCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C19H21NO6S/c1-3-24-11-16(22)26-10-15(21)20-18-17(19(23)25-4-2)14(12-27-18)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)
InChIKeyGDVMCZUHGDODSQ-UHFFFAOYSA-N
XLogP3.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884
ethyl 2-[[2-[2-(4-cyanophenoxy)acetyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23732804
2-O-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508578
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
ethyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7673646
ethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 46480324
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 8709597) is ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOCC(=O)OCC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is GDVMCZUHGDODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-3-24-11-16(22)26-10-15(21)20-18-17(19(23)25-4-2)14(12-27-18)13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 8709597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).