ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate

C17H12BrNO4S — CID 87459693

IUPACethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccc(C=O)cc2)c1Br
InChIInChI=1S/C17H12BrNO4S/c1-2-23-17(22)15-14(18)12-7-8-13(21)19(16(12)24-15)11-5-3-10(9-20)4-6-11/h3-9H,2H2,1H3
InChIKeyOGHNJLFRCDZJFB-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.80
Rot. Bonds4

About ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate

ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate (PubChem CID 87459693) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate
PubChem CID87459693
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC Nameethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccc(C=O)cc2)c1Br
InChIInChI=1S/C17H12BrNO4S/c1-2-23-17(22)15-14(18)12-7-8-13(21)19(16(12)24-15)11-5-3-10(9-20)4-6-11/h3-9H,2H2,1H3
InChIKeyOGHNJLFRCDZJFB-UHFFFAOYSA-N
XLogP3.80
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084015
ethyl 3-(4-fluoro-3-methylanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 66970889
ethyl 6-oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridine-2-carboxylate
CID 67531801
3-bromo-2-(3-hydroxyazetidine-1-carbonyl)-7-phenylthieno[2,3-b]pyridin-6-one
CID 66970636
ethyl 3-[3-(fluoromethoxy)anilino]-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 142776436
ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-oxo-7-thiophen-3-ylthieno[2,3-b]pyridine-2-carboxylate
CID 10157669
3-amino-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylic acid
CID 141082039
7-(4-chlorophenyl)-3-ethyl-6-oxothieno[2,3-b]pyridine-2-carboxylic acid
CID 144939795
ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
ethyl 3-bromo-6-nitro-1-benzothiophene-2-carboxylate
CID 67549192
ethyl 5-formyl-3-methylthiophene-2-carboxylate
CID 165454196
dibromocopper;ethyl 3-bromothieno[2,3-b]pyridine-2-carboxylate
CID 159666446

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate (CID 87459693) is ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2-c2ccc(C=O)cc2)c1Br.
What is the InChIKey of ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is OGHNJLFRCDZJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c1-2-23-17(22)15-14(18)12-7-8-13(21)19(16(12)24-15)11-5-3-10(9-20)4-6-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 406.26 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-7-(4-formylphenyl)-6-oxothieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 87459693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).