ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate

C20H25BrN2O6 — CID 126729706

IUPACethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2cnc(Br)cc2c1N(C(=O)OCC)C1CCO[C@@H](CC)C1
InChIInChI=1S/C20H25BrN2O6/c1-4-13-9-12(7-8-28-13)23(20(25)27-6-3)17-14-10-16(21)22-11-15(14)29-18(17)19(24)26-5-2/h10-13H,4-9H2,1-3H3/t12?,13-/m0/s1
InChIKeyYFFOHCGHMUUZQX-ABLWVSNPSA-N
MW469.33 g/mol
LogP4.69
Rot. Bonds6

About ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate

ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate (PubChem CID 126729706) has the molecular formula C20H25BrN2O6 and a molecular weight of 469.33 g/mol. Its IUPAC name is ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate
PubChem CID126729706
Molecular FormulaC20H25BrN2O6
Molecular Weight469.33 g/mol
Exact Mass468.09
IUPAC Nameethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2cnc(Br)cc2c1N(C(=O)OCC)C1CCO[C@@H](CC)C1
InChIInChI=1S/C20H25BrN2O6/c1-4-13-9-12(7-8-28-13)23(20(25)27-6-3)17-14-10-16(21)22-11-15(14)29-18(17)19(24)26-5-2/h10-13H,4-9H2,1-3H3/t12?,13-/m0/s1
InChIKeyYFFOHCGHMUUZQX-ABLWVSNPSA-N
XLogP4.69
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate (CID 126729706) is ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1oc2cnc(Br)cc2c1N(C(=O)OCC)C1CCO[C@@H](CC)C1.
What is the InChIKey of ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate?
The InChIKey is YFFOHCGHMUUZQX-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H25BrN2O6/c1-4-13-9-12(7-8-28-13)23(20(25)27-6-3)17-14-10-16(21)22-11-15(14)29-18(17)19(24)26-5-2/h10-13H,4-9H2,1-3H3/t12?,13-/m0/s1.
What are the key properties of ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate?
ethyl 5-bromo-3-[ethoxycarbonyl-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate has a molecular weight of 469.33 g/mol, XLogP of 4.69, 6 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-[(2S)-2-ethyloxan-4-yl]amino]furo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 126729706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).