ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate

C17H13BrN2O3S — CID 46404715

IUPACethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cncc(Br)c3)ccc2s1
InChIInChI=1S/C17H13BrN2O3S/c1-2-23-17(22)15-7-10-6-13(3-4-14(10)24-15)20-16(21)11-5-12(18)9-19-8-11/h3-9H,2H2,1H3,(H,20,21)
InChIKeyAUIXAFIIYAUQFB-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.49
Rot. Bonds4

About ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate

ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 46404715) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID46404715
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Nameethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cncc(Br)c3)ccc2s1
InChIInChI=1S/C17H13BrN2O3S/c1-2-23-17(22)15-7-10-6-13(3-4-14(10)24-15)20-16(21)11-5-12(18)9-19-8-11/h3-9H,2H2,1H3,(H,20,21)
InChIKeyAUIXAFIIYAUQFB-UHFFFAOYSA-N
XLogP4.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55632477
ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
ethyl 5-(3-aminopropanoylamino)-1-benzothiophene-2-carboxylate
CID 119281383
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1126047
ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627058
ethyl 5-(azepane-1-carbonylamino)-1-benzothiophene-2-carboxylate
CID 52626639
5-bromo-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 835761
3-[(2-ethoxycarbonyl-1-benzothiophen-5-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076175
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114
ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46424949
5-bromo-N-[4-(carbamoylamino)phenyl]pyridine-3-carboxamide
CID 33152161

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 46404715) is ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)c3cncc(Br)c3)ccc2s1.
What is the InChIKey of ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is AUIXAFIIYAUQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-2-23-17(22)15-7-10-6-13(3-4-14(10)24-15)20-16(21)11-5-12(18)9-19-8-11/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 405.27 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-bromopyridine-3-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46404715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).