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

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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).