5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid

C20H13Cl2FN2O4S — CID 68633477

IUPAC5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid
SMILESNc1ncc2c(-c3cc(C(=O)O)cs3)coc2c1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H13Cl2FN2O4S/c21-13-1-2-14(23)16(22)10(13)3-4-28-18-17-11(6-25-19(18)24)12(7-29-17)15-5-9(8-30-15)20(26)27/h1-2,5-8H,3-4H2,(H2,24,25)(H,26,27)
InChIKeyKCODBKYEKMLHJL-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.90
Rot. Bonds6

About 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid

5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid (PubChem CID 68633477) has the molecular formula C20H13Cl2FN2O4S and a molecular weight of 467.31 g/mol. Its IUPAC name is 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid
PubChem CID68633477
Molecular FormulaC20H13Cl2FN2O4S
Molecular Weight467.31 g/mol
Exact Mass466.00
IUPAC Name5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid
SMILESNc1ncc2c(-c3cc(C(=O)O)cs3)coc2c1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H13Cl2FN2O4S/c21-13-1-2-14(23)16(22)10(13)3-4-28-18-17-11(6-25-19(18)24)12(7-29-17)15-5-9(8-30-15)20(26)27/h1-2,5-8H,3-4H2,(H2,24,25)(H,26,27)
InChIKeyKCODBKYEKMLHJL-UHFFFAOYSA-N
XLogP5.90
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid (CID 68633477) is 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid is Nc1ncc2c(-c3cc(C(=O)O)cs3)coc2c1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid?
The InChIKey is KCODBKYEKMLHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2O4S/c21-13-1-2-14(23)16(22)10(13)3-4-28-18-17-11(6-25-19(18)24)12(7-29-17)15-5-9(8-30-15)20(26)27/h1-2,5-8H,3-4H2,(H2,24,25)(H,26,27).
What are the key properties of 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid?
5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid has a molecular weight of 467.31 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-7-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 68633477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).