ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate

C17H21BrN2O6 — CID 59535856

IUPACethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ncc(Br)cc2c1N(CCCOC)C(=O)OCC
InChIInChI=1S/C17H21BrN2O6/c1-4-24-16(21)14-13(12-9-11(18)10-19-15(12)26-14)20(7-6-8-23-3)17(22)25-5-2/h9-10H,4-8H2,1-3H3
InChIKeyZMNQSRBDAMEXIK-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.77
Rot. Bonds8

About ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate

ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate (PubChem CID 59535856) has the molecular formula C17H21BrN2O6 and a molecular weight of 429.27 g/mol. Its IUPAC name is ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate
PubChem CID59535856
Molecular FormulaC17H21BrN2O6
Molecular Weight429.27 g/mol
Exact Mass428.06
IUPAC Nameethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2ncc(Br)cc2c1N(CCCOC)C(=O)OCC
InChIInChI=1S/C17H21BrN2O6/c1-4-24-16(21)14-13(12-9-11(18)10-19-15(12)26-14)20(7-6-8-23-3)17(22)25-5-2/h9-10H,4-8H2,1-3H3
InChIKeyZMNQSRBDAMEXIK-UHFFFAOYSA-N
XLogP3.77
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-Amino-5-bromofuro[2,3-b]pyridin-2-yl)(4-fluorophenyl)methanone
CID 54582032
Methyl 5-bromofuro[2,3-b]pyridine-2-carboxylate
CID 45356736
Ethyl 3-Aminofuro[2,3-b]pyridine-2-carboxylate
CID 21353881
ethyl N-[2-(6-fluoropyridine-3-carbonyl)furo[2,3-b]pyridin-3-yl]-N-(3-methoxypropyl)carbamate
CID 59535633
ethyl N-[5-bromo-2-(6-fluoropyridine-3-carbonyl)-1-benzofuran-3-yl]-N-pentylcarbamate
CID 59535687
7-Bromo-3-(2-fluoro-4-trimethylsilanylphenylamino)furo[3,2-c]pyridine-2-carboxylic acid ethyl ester
CID 59704575
Ethyl 3-(4-bromo-2,6-difluoro-phenylamino)-furo[3,2-c]pyridine-2-carboxylate
CID 59704584
Ethyl 3-(4-Bromo-2,5-difluorophenylamino)furo[3,2-c]pyridine-2-carboxylate
CID 59704588
Ethyl 3-(2-fluoro-4-bromo-phenylamino)-furo[3,2-c]pyridine-2-carboxylate
CID 59704598
3-(2-Fluoro-4-trimethylsilanyl-phenylamino)-4-methyl-furo[3,2]pyridine-2-carboxylic acid ethyl ester
CID 67454829
[2-(6-Fluoropyridine-3-carbonyl)furo[2,3-b]pyridin-3-yl]-(3-methoxypropyl)carbamic acid
CID 70843718
Ethyl 3-[(4-bromo-2-fluorocyclohexa-2,4-dien-1-yl)amino]furo[3,2-c]pyridine-2-carboxylate
CID 71126426

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate (CID 59535856) is ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1oc2ncc(Br)cc2c1N(CCCOC)C(=O)OCC.
What is the InChIKey of ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ZMNQSRBDAMEXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O6/c1-4-24-16(21)14-13(12-9-11(18)10-19-15(12)26-14)20(7-6-8-23-3)17(22)25-5-2/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate?
ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[ethoxycarbonyl(3-methoxypropyl)amino]furo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 59535856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).