ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate

C20H21NO7S — CID 2578099

IUPACethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cccc(C)c2O)sc(C(C)=O)c1C
InChIInChI=1S/C20H21NO7S/c1-5-27-20(26)15-11(3)17(12(4)22)29-18(15)21-14(23)9-28-19(25)13-8-6-7-10(2)16(13)24/h6-8,24H,5,9H2,1-4H3,(H,21,23)
InChIKeyYKLDKRXBCYXCOU-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.25
Rot. Bonds7

About ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2578099) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2578099
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Nameethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cccc(C)c2O)sc(C(C)=O)c1C
InChIInChI=1S/C20H21NO7S/c1-5-27-20(26)15-11(3)17(12(4)22)29-18(15)21-14(23)9-28-19(25)13-8-6-7-10(2)16(13)24/h6-8,24H,5,9H2,1-4H3,(H,21,23)
InChIKeyYKLDKRXBCYXCOU-UHFFFAOYSA-N
XLogP3.25
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-ethyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7840496
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
ethyl 2-[[2-[2-(2,3-dimethylanilino)benzoyl]oxyacetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3904906
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-(2-methoxyacetyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7775919
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate
CID 2086114
ethyl 5-acetyl-4-methyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628944

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate (CID 2578099) is ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(C)c2O)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is YKLDKRXBCYXCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-5-27-20(26)15-11(3)17(12(4)22)29-18(15)21-14(23)9-28-19(25)13-8-6-7-10(2)16(13)24/h6-8,24H,5,9H2,1-4H3,(H,21,23).
What are the key properties of ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2578099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).