ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

C21H21NO6S — CID 18860822

IUPACethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2coc3ccc(OC)cc23)sc(C(C)=O)c1C
InChIInChI=1S/C21H21NO6S/c1-5-27-21(25)18-11(2)19(12(3)23)29-20(18)22-17(24)8-13-10-28-16-7-6-14(26-4)9-15(13)16/h6-7,9-10H,5,8H2,1-4H3,(H,22,24)
InChIKeyAJQQJYYILYTHOB-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.37
Rot. Bonds7

About ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 18860822) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID18860822
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2coc3ccc(OC)cc23)sc(C(C)=O)c1C
InChIInChI=1S/C21H21NO6S/c1-5-27-21(25)18-11(2)19(12(3)23)29-20(18)22-17(24)8-13-10-28-16-7-6-14(26-4)9-15(13)16/h6-7,9-10H,5,8H2,1-4H3,(H,22,24)
InChIKeyAJQQJYYILYTHOB-UHFFFAOYSA-N
XLogP4.37
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18860820
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 4-ethyl-2-[[2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 3336683
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
ethyl 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18860615
N-(3-chloro-2-methylphenyl)-2-(5-methoxy-1-benzofuran-3-yl)acetamide
CID 18860265
ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1115298
ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8857116
ethyl 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18861235

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate (CID 18860822) is ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2coc3ccc(OC)cc23)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is AJQQJYYILYTHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-5-27-21(25)18-11(2)19(12(3)23)29-20(18)22-17(24)8-13-10-28-16-7-6-14(26-4)9-15(13)16/h6-7,9-10H,5,8H2,1-4H3,(H,22,24).
What are the key properties of ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 18860822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).