ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate

C22H15Cl3N2O3 — CID 10479445

IUPACethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIInChI=1S/C22H15Cl3N2O3/c1-2-29-22(28)20-18(26)16-10-15(11-3-5-12(23)6-4-11)19(27-21(16)30-20)14-8-7-13(24)9-17(14)25/h3-10H,2,26H2,1H3
InChIKeyFIESBOQMJQHPKC-UHFFFAOYSA-N
MW461.73 g/mol
LogP6.88
Rot. Bonds4

About ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate (PubChem CID 10479445) has the molecular formula C22H15Cl3N2O3 and a molecular weight of 461.73 g/mol. Its IUPAC name is ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate
PubChem CID10479445
Molecular FormulaC22H15Cl3N2O3
Molecular Weight461.73 g/mol
Exact Mass460.01
IUPAC Nameethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIInChI=1S/C22H15Cl3N2O3/c1-2-29-22(28)20-18(26)16-10-15(11-3-5-12(23)6-4-11)19(27-21(16)30-20)14-8-7-13(24)9-17(14)25/h3-10H,2,26H2,1H3
InChIKeyFIESBOQMJQHPKC-UHFFFAOYSA-N
XLogP6.88
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate (CID 10479445) is ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N.
What is the InChIKey of ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FIESBOQMJQHPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N2O3/c1-2-29-22(28)20-18(26)16-10-15(11-3-5-12(23)6-4-11)19(27-21(16)30-20)14-8-7-13(24)9-17(14)25/h3-10H,2,26H2,1H3.
What are the key properties of ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate has a molecular weight of 461.73 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 10479445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).