ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate

C21H23NO6S — CID 55465194

IUPACethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCC(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C21H23NO6S/c1-4-27-21(26)20-14(3)11-18(29-20)22-17(24)12-28-19(25)10-9-16(23)15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,24)
InChIKeyKWPNARFKBIFDMK-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.69
Rot. Bonds9

About ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate (PubChem CID 55465194) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
PubChem CID55465194
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Nameethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCC(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C21H23NO6S/c1-4-27-21(26)20-14(3)11-18(29-20)22-17(24)12-28-19(25)10-9-16(23)15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,24)
InChIKeyKWPNARFKBIFDMK-UHFFFAOYSA-N
XLogP3.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate
CID 55465437
ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55999064
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
ethyl 2-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 24979171
ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
N-(4,5-dimethylthiophen-2-yl)-4-(4-methylphenyl)-4-oxobutanamide
CID 110660152
ethyl 5-[(3,4-dichlorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7942302
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18285817
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate (CID 55465194) is ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)CCC(=O)c2ccc(C)cc2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate?
The InChIKey is KWPNARFKBIFDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-4-27-21(26)20-14(3)11-18(29-20)22-17(24)12-28-19(25)10-9-16(23)15-7-5-13(2)6-8-15/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55465194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).