ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate

C24H28N2O8S2 — CID 3496164

IUPACethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)sc(C(C)=O)c1C
InChIInChI=1S/C24H28N2O8S2/c1-7-33-23(31)17-11(3)19(13(5)27)35-21(17)25-15(29)9-10-16(30)26-22-18(24(32)34-8-2)12(4)20(36-22)14(6)28/h7-10H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyCYCFPJYPMUJMKU-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.54
Rot. Bonds11

About ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 3496164) has the molecular formula C24H28N2O8S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID3496164
Molecular FormulaC24H28N2O8S2
Molecular Weight536.63 g/mol
Exact Mass536.13
IUPAC Nameethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)sc(C(C)=O)c1C
InChIInChI=1S/C24H28N2O8S2/c1-7-33-23(31)17-11(3)19(13(5)27)35-21(17)25-15(29)9-10-16(30)26-22-18(24(32)34-8-2)12(4)20(36-22)14(6)28/h7-10H2,1-6H3,(H,25,29)(H,26,30)
InChIKeyCYCFPJYPMUJMKU-UHFFFAOYSA-N
XLogP4.54
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 5-acetyl-4-methyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628944
ethyl 5-acetyl-2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7775919
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8857116
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 5-acetyl-2-[(2-cyclopentylsulfanylacetyl)amino]-4-methylthiophene-3-carboxylate
CID 7395651
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
CID 9265081

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate (CID 3496164) is ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCC(=O)Nc2sc(C(C)=O)c(C)c2C(=O)OCC)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is CYCFPJYPMUJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O8S2/c1-7-33-23(31)17-11(3)19(13(5)27)35-21(17)25-15(29)9-10-16(30)26-22-18(24(32)34-8-2)12(4)20(36-22)14(6)28/h7-10H2,1-6H3,(H,25,29)(H,26,30).
What are the key properties of ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3496164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).