ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate

C22H29BrN2O5S — CID 1099321

IUPACethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CNC3CCCCC3)c(Br)ccc12
InChIInChI=1S/C22H29BrN2O5S/c1-3-29-22(28)18-16-9-10-17(23)19(20(16)31-21(18)25-13(2)26)30-12-15(27)11-24-14-7-5-4-6-8-14/h9-10,14-15,24,27H,3-8,11-12H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyQDMMAPZOBYICSQ-OAHLLOKOSA-N
MW513.45 g/mol
LogP4.46
Rot. Bonds9

About ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate

ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate (PubChem CID 1099321) has the molecular formula C22H29BrN2O5S and a molecular weight of 513.45 g/mol. Its IUPAC name is ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
PubChem CID1099321
Molecular FormulaC22H29BrN2O5S
Molecular Weight513.45 g/mol
Exact Mass512.10
IUPAC Nameethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CNC3CCCCC3)c(Br)ccc12
InChIInChI=1S/C22H29BrN2O5S/c1-3-29-22(28)18-16-9-10-17(23)19(20(16)31-21(18)25-13(2)26)30-12-15(27)11-24-14-7-5-4-6-8-14/h9-10,14-15,24,27H,3-8,11-12H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyQDMMAPZOBYICSQ-OAHLLOKOSA-N
XLogP4.46
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
CID 23880512
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1111973
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
ethyl 6-methyl-7-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethoxy]-2-(propanoylamino)-1-benzothiophene-3-carboxylate
CID 92879806
ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
CID 44825070
2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium
CID 7088955
ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376074
(2R)-1-(2-bromophenoxy)-3-(cyclohexylamino)propan-2-ol
CID 804670
ethyl 5-(cyclohexylcarbamoyl)-2-[(2,4-dichlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4030518
ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate
CID 92879818
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376091

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate (CID 1099321) is ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CNC3CCCCC3)c(Br)ccc12.
What is the InChIKey of ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate?
The InChIKey is QDMMAPZOBYICSQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29BrN2O5S/c1-3-29-22(28)18-16-9-10-17(23)19(20(16)31-21(18)25-13(2)26)30-12-15(27)11-24-14-7-5-4-6-8-14/h9-10,14-15,24,27H,3-8,11-12H2,1-2H3,(H,25,26)/t15-/m1/s1.
What are the key properties of ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate has a molecular weight of 513.45 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1099321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).