ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate

C22H21ClN2O5S — CID 46376091

IUPACethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCC(=O)Nc3ccccc3Cl)c(C)ccc12
InChIInChI=1S/C22H21ClN2O5S/c1-4-29-22(28)18-14-10-9-12(2)19(20(14)31-21(18)24-13(3)26)30-11-17(27)25-16-8-6-5-7-15(16)23/h5-10H,4,11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJXUHMTAZEVTYNG-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.02
Rot. Bonds7

About ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate (PubChem CID 46376091) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
PubChem CID46376091
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Nameethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCC(=O)Nc3ccccc3Cl)c(C)ccc12
InChIInChI=1S/C22H21ClN2O5S/c1-4-29-22(28)18-14-10-9-12(2)19(20(14)31-21(18)24-13(3)26)30-11-17(27)25-16-8-6-5-7-15(16)23/h5-10H,4,11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJXUHMTAZEVTYNG-UHFFFAOYSA-N
XLogP5.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376074
ethyl 2-acetamido-7-[2-(3-fluoroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376077
[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
ethyl 2-acetamido-7-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376064
N-(2-chlorophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 731196
ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
CID 92879806
diethyl 5-[[2-(2-chloroanilino)-2-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 169489518
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3395817
2-(2-amino-6-chlorophenoxy)-N-(2-chlorophenyl)acetamide
CID 107715816
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 835994
ethyl 6-methyl-7-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
CID 46376040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate (CID 46376091) is ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(OCC(=O)Nc3ccccc3Cl)c(C)ccc12.
What is the InChIKey of ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is JXUHMTAZEVTYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-4-29-22(28)18-14-10-9-12(2)19(20(14)31-21(18)24-13(3)26)30-11-17(27)25-16-8-6-5-7-15(16)23/h5-10H,4,11H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 460.94 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46376091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).