ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate

C22H22BrNO4S — CID 46376122

IUPACethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCc3cc(C)ccc3C)c(Br)ccc12
InChIInChI=1S/C22H22BrNO4S/c1-5-27-22(26)18-16-8-9-17(23)19(20(16)29-21(18)24-14(4)25)28-11-15-10-12(2)6-7-13(15)3/h6-10H,5,11H2,1-4H3,(H,24,25)
InChIKeyBKPVZNGIWONWTK-UHFFFAOYSA-N
MW476.39 g/mol
LogP5.99
Rot. Bonds6

About ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate (PubChem CID 46376122) has the molecular formula C22H22BrNO4S and a molecular weight of 476.39 g/mol. Its IUPAC name is ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
PubChem CID46376122
Molecular FormulaC22H22BrNO4S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Nameethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OCc3cc(C)ccc3C)c(Br)ccc12
InChIInChI=1S/C22H22BrNO4S/c1-5-27-22(26)18-16-8-9-17(23)19(20(16)29-21(18)24-14(4)25)28-11-15-10-12(2)6-7-13(15)3/h6-10H,5,11H2,1-4H3,(H,24,25)
InChIKeyBKPVZNGIWONWTK-UHFFFAOYSA-N
XLogP5.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1111973
(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483445
ethyl 2-acetamido-7-[[2-(2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376112
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1099321
ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376074
ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate
CID 92879818
butyl 2-acetamido-5-methyl-1-benzothiophene-3-carboxylate
CID 130239272
ethyl 2-acetamido-7-[2-(3-fluoroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376077
ethyl 2-acetamido-6-methyl-7-[(2R)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-oxobutan-2-yl]oxy-1-benzothiophene-3-carboxylate
CID 92879809
ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376091
2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium
CID 7088955
ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
CID 44825070

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate (CID 46376122) is ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(OCc3cc(C)ccc3C)c(Br)ccc12.
What is the InChIKey of ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate?
The InChIKey is BKPVZNGIWONWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4S/c1-5-27-22(26)18-16-8-9-17(23)19(20(16)29-21(18)24-14(4)25)28-11-15-10-12(2)6-7-13(15)3/h6-10H,5,11H2,1-4H3,(H,24,25).
What are the key properties of ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate has a molecular weight of 476.39 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46376122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).