ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate

C23H19N3O5S2 — CID 55626870

IUPACethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3ccc(S(=O)(=O)Nc4ccncc4)cc3)ccc2s1
InChIInChI=1S/C23H19N3O5S2/c1-2-31-23(28)21-14-16-13-18(5-8-20(16)32-21)25-22(27)15-3-6-19(7-4-15)33(29,30)26-17-9-11-24-12-10-17/h3-14H,2H2,1H3,(H,24,26)(H,25,27)
InChIKeyBQNJMCDESXPFPE-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.53
Rot. Bonds7

About ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 55626870) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID55626870
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC Nameethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3ccc(S(=O)(=O)Nc4ccncc4)cc3)ccc2s1
InChIInChI=1S/C23H19N3O5S2/c1-2-31-23(28)21-14-16-13-18(5-8-20(16)32-21)25-22(27)15-3-6-19(7-4-15)33(29,30)26-17-9-11-24-12-10-17/h3-14H,2H2,1H3,(H,24,26)(H,25,27)
InChIKeyBQNJMCDESXPFPE-UHFFFAOYSA-N
XLogP4.53
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627058
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 46404715
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
ethyl 5-[[3-(propylsulfonylamino)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627108
methyl 4-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]benzoate
CID 39393529
methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873348
methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28557273
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
ethyl 5-[(2-pyridin-4-ylpyrrolidine-1-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 47040792
ethyl 5-[[4-(benzenesulfonamido)benzoyl]amino]-2-chlorobenzoate
CID 28573562
4-[(4-fluorophenyl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 18109267

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 55626870) is ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)c3ccc(S(=O)(=O)Nc4ccncc4)cc3)ccc2s1.
What is the InChIKey of ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is BQNJMCDESXPFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c1-2-31-23(28)21-14-16-13-18(5-8-20(16)32-21)25-22(27)15-3-6-19(7-4-15)33(29,30)26-17-9-11-24-12-10-17/h3-14H,2H2,1H3,(H,24,26)(H,25,27).
What are the key properties of ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55626870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).