ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate

C24H25BrN2O5S — CID 44825070

IUPACethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(OCCN3CCOCC3)c(Br)ccc12
InChIInChI=1S/C24H25BrN2O5S/c1-2-31-24(29)19-17-8-9-18(25)20(32-15-12-27-10-13-30-14-11-27)21(17)33-23(19)26-22(28)16-6-4-3-5-7-16/h3-9H,2,10-15H2,1H3,(H,26,28)
InChIKeyOOXCKIVUZKNQCI-UHFFFAOYSA-N
MW533.44 g/mol
LogP4.80
Rot. Bonds8

About ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate

ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate (PubChem CID 44825070) has the molecular formula C24H25BrN2O5S and a molecular weight of 533.44 g/mol. Its IUPAC name is ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
PubChem CID44825070
Molecular FormulaC24H25BrN2O5S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC Nameethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(OCCN3CCOCC3)c(Br)ccc12
InChIInChI=1S/C24H25BrN2O5S/c1-2-31-24(29)19-17-8-9-18(25)20(32-15-12-27-10-13-30-14-11-27)21(17)33-23(19)26-22(28)16-6-4-3-5-7-16/h3-9H,2,10-15H2,1H3,(H,26,28)
InChIKeyOOXCKIVUZKNQCI-UHFFFAOYSA-N
XLogP4.80
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-benzamido-7-hydroxy-6-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-3-carboxylate
CID 1208127
2-[[6-bromo-3-ethoxycarbonyl-2-[(4-nitrobenzoyl)amino]-1-benzothiophen-7-yl]oxy]ethyl-diethylazanium
CID 7088955
ethyl 2-benzamido-6-(diethylaminomethyl)-7-methoxy-1-benzothiophene-3-carboxylate;hydrochloride
CID 162646608
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-benzamido-6-(diethylaminomethyl)-7-hydroxy-1-benzothiophene-3-carboxylate chloride
CID 53314549
N-[4,5-dimethyl-3-(morpholine-4-carbonyl)thiophen-2-yl]benzamide
CID 833851
N-(2-morpholin-4-ylethoxy)benzamide
CID 110642751
ethyl 2-acetamido-6-bromo-7-[(2,5-dimethylphenyl)methoxy]-1-benzothiophene-3-carboxylate
CID 46376122
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1111973
ethyl 2-acetamido-6-bromo-7-[(2R)-3-(cyclohexylamino)-2-hydroxypropoxy]-1-benzothiophene-3-carboxylate
CID 1099321
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate (CID 44825070) is ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c(OCCN3CCOCC3)c(Br)ccc12.
What is the InChIKey of ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate?
The InChIKey is OOXCKIVUZKNQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O5S/c1-2-31-24(29)19-17-8-9-18(25)20(32-15-12-27-10-13-30-14-11-27)21(17)33-23(19)26-22(28)16-6-4-3-5-7-16/h3-9H,2,10-15H2,1H3,(H,26,28).
What are the key properties of ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate?
ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate has a molecular weight of 533.44 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-6-bromo-7-(2-morpholin-4-ylethoxy)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 44825070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).