ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate

C22H25NO7S — CID 55465437

IUPACethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCC(=O)c2ccc(OCC)cc2)cc1C
InChIInChI=1S/C22H25NO7S/c1-4-28-16-8-6-15(7-9-16)17(24)10-11-20(26)30-13-18(25)23-19-12-14(3)21(31-19)22(27)29-5-2/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,25)
InChIKeyQSDJEJCOKPZABP-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.78
Rot. Bonds11

About ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 55465437) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID55465437
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Nameethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCC(=O)c2ccc(OCC)cc2)cc1C
InChIInChI=1S/C22H25NO7S/c1-4-28-16-8-6-15(7-9-16)17(24)10-11-20(26)30-13-18(25)23-19-12-14(3)21(31-19)22(27)29-5-2/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,25)
InChIKeyQSDJEJCOKPZABP-UHFFFAOYSA-N
XLogP3.78
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55465194
ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55999064
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133058
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750963
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133057
ethyl 5-[[2-(3-bromophenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 7942305
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189810

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate (CID 55465437) is ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)CCC(=O)c2ccc(OCC)cc2)cc1C.
What is the InChIKey of ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is QSDJEJCOKPZABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-4-28-16-8-6-15(7-9-16)17(24)10-11-20(26)30-13-18(25)23-19-12-14(3)21(31-19)22(27)29-5-2/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55465437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).