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

C22H29BrN2O5S — CID 23880512

IUPACethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(OCC(O)CNC3CCCCC3)c(Br)ccc2c1NC(C)=O
InChIInChI=1S/C22H29BrN2O5S/c1-3-29-22(28)21-18(25-13(2)26)16-9-10-17(23)19(20(16)31-21)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)
InChIKeyFWAZKDQRHQSTTB-UHFFFAOYSA-N
MW513.45 g/mol
LogP4.46
Rot. Bonds9

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

ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate (PubChem CID 23880512) has the molecular formula C22H29BrN2O5S and a molecular weight of 513.45 g/mol. Its IUPAC name is ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
PubChem CID23880512
Molecular FormulaC22H29BrN2O5S
Molecular Weight513.45 g/mol
Exact Mass512.10
IUPAC Nameethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(OCC(O)CNC3CCCCC3)c(Br)ccc2c1NC(C)=O
InChIInChI=1S/C22H29BrN2O5S/c1-3-29-22(28)21-18(25-13(2)26)16-9-10-17(23)19(20(16)31-21)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)
InChIKeyFWAZKDQRHQSTTB-UHFFFAOYSA-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 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate with MolForge

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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-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1111973
(2R)-1-(2-bromophenoxy)-3-(cyclohexylamino)propan-2-ol
CID 804670
ethyl 5-[3-(cyclopentylamino)-2-hydroxypropoxy]-1,2-dimethylindole-3-carboxylate
CID 17028311
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(cycloheptylamino)-3-ethoxypropan-2-ol
CID 63933573
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
1-[2-[(2S)-3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 1248675
1-[5-[(2S)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone
CID 42589687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate (CID 23880512) is ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(OCC(O)CNC3CCCCC3)c(Br)ccc2c1NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate?
The InChIKey is FWAZKDQRHQSTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O5S/c1-3-29-22(28)21-18(25-13(2)26)16-9-10-17(23)19(20(16)31-21)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).
What are the key properties of ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate?
ethyl 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-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 3-acetamido-6-bromo-7-[3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23880512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).