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

C20H27BrN2O5S — CID 1111973

IUPACethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CNC(C)(C)C)c(Br)ccc12
InChIInChI=1S/C20H27BrN2O5S/c1-6-27-19(26)15-13-7-8-14(21)16(17(13)29-18(15)23-11(2)24)28-10-12(25)9-22-20(3,4)5/h7-8,12,22,25H,6,9-10H2,1-5H3,(H,23,24)/t12-/m1/s1
InChIKeyYXEMGJLWVXKTDH-GFCCVEGCSA-N
MW487.42 g/mol
LogP3.93
Rot. Bonds8

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

ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate (PubChem CID 1111973) has the molecular formula C20H27BrN2O5S and a molecular weight of 487.42 g/mol. Its IUPAC name is ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
PubChem CID1111973
Molecular FormulaC20H27BrN2O5S
Molecular Weight487.42 g/mol
Exact Mass486.08
IUPAC Nameethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CNC(C)(C)C)c(Br)ccc12
InChIInChI=1S/C20H27BrN2O5S/c1-6-27-19(26)15-13-7-8-14(21)16(17(13)29-18(15)23-11(2)24)28-10-12(25)9-22-20(3,4)5/h7-8,12,22,25H,6,9-10H2,1-5H3,(H,23,24)/t12-/m1/s1
InChIKeyYXEMGJLWVXKTDH-GFCCVEGCSA-N
XLogP3.93
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1099321
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
CID 23880512
ethyl 2-acetamido-7-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376074
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
ethyl 2-acetamido-6-methyl-7-[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy-1-benzothiophene-3-carboxylate
CID 92879818
ethyl 2-acetamido-7-[2-(2-chloroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376091
[3-(tert-butylamino)-2-hydroxypropyl] 4-(ethoxycarbonylamino)benzoate
CID 11782719
ethyl 2-acetamido-7-[2-(3-fluoroanilino)-2-oxoethoxy]-6-methyl-1-benzothiophene-3-carboxylate
CID 46376077
ethyl 5-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 51396686
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-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate (CID 1111973) is ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CNC(C)(C)C)c(Br)ccc12.
What is the InChIKey of ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate?
The InChIKey is YXEMGJLWVXKTDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H27BrN2O5S/c1-6-27-19(26)15-13-7-8-14(21)16(17(13)29-18(15)23-11(2)24)28-10-12(25)9-22-20(3,4)5/h7-8,12,22,25H,6,9-10H2,1-5H3,(H,23,24)/t12-/m1/s1.
What are the key properties of ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate has a molecular weight of 487.42 g/mol, XLogP of 3.93, 8 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-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1111973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).