diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H23NO7S — CID 18860820

IUPACdiethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2coc3ccc(OC)cc23)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23NO7S/c1-5-28-21(25)18-12(3)19(22(26)29-6-2)31-20(18)23-17(24)9-13-11-30-16-8-7-14(27-4)10-15(13)16/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyRZMYKWNICJYCLV-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.35
Rot. Bonds8

About diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 18860820) has the molecular formula C22H23NO7S and a molecular weight of 445.49 g/mol. Its IUPAC name is diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID18860820
Molecular FormulaC22H23NO7S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Namediethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cc2coc3ccc(OC)cc23)c(C(=O)OCC)c1C
InChIInChI=1S/C22H23NO7S/c1-5-28-21(25)18-12(3)19(22(26)29-6-2)31-20(18)23-17(24)9-13-11-30-16-8-7-14(27-4)10-15(13)16/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyRZMYKWNICJYCLV-UHFFFAOYSA-N
XLogP4.35
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 18860822
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
ethyl 4-ethyl-2-[[2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 3336683
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
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 2-[[2-(5-tert-butyl-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18861235
diethyl 3-methyl-5-[[2-(4-methylsulfonylphenyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 41139588
N-(1-hydroxy-2-methylpropan-2-yl)-2-(5-methoxy-1-benzofuran-3-yl)acetamide
CID 110488794

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 18860820) is diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cc2coc3ccc(OC)cc23)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is RZMYKWNICJYCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7S/c1-5-28-21(25)18-12(3)19(22(26)29-6-2)31-20(18)23-17(24)9-13-11-30-16-8-7-14(27-4)10-15(13)16/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24).
What are the key properties of diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 445.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 18860820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).