ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate

C24H26N2O5S — CID 46376074

IUPACethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCC(=O)Nc3ccc(C)c(C)c3)c(C)ccc12
InChIInChI=1S/C24H26N2O5S/c1-6-30-24(29)20-18-10-8-14(3)21(22(18)32-23(20)25-16(5)27)31-12-19(28)26-17-9-7-13(2)15(4)11-17/h7-11H,6,12H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyPXKKHPVLLOTXTO-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.98
Rot. Bonds7

About ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate (PubChem CID 46376074) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
PubChem CID46376074
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Nameethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCC(=O)Nc3ccc(C)c(C)c3)c(C)ccc12
InChIInChI=1S/C24H26N2O5S/c1-6-30-24(29)20-18-10-8-14(3)21(22(18)32-23(20)25-16(5)27)31-12-19(28)26-17-9-7-13(2)15(4)11-17/h7-11H,6,12H2,1-5H3,(H,25,27)(H,26,28)
InChIKeyPXKKHPVLLOTXTO-UHFFFAOYSA-N
XLogP4.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-acetamido-7-[2-(3-fluoroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376077
ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376091
ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
CID 92879806
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376112
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634724
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1111973
ethyl 2-[[2-(3-acetamidophenoxy)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 7698351
ethyl 2-acetamido-7-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376064
ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate
CID 15711161

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate (CID 46376074) is ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(OCC(=O)Nc3ccc(C)c(C)c3)c(C)ccc12.
What is the InChIKey of ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is PXKKHPVLLOTXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-6-30-24(29)20-18-10-8-14(3)21(22(18)32-23(20)25-16(5)27)31-12-19(28)26-17-9-7-13(2)15(4)11-17/h7-11H,6,12H2,1-5H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 4.98, 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-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46376074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).