5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde

C20H13Cl2FN2O3S — CID 88904847

About 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde

5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde (PubChem CID 88904847) has the molecular formula C20H13Cl2FN2O3S and a molecular weight of 451.31 g/mol. Its IUPAC name is 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde
• PubChem CID: 88904847
• Molecular Formula: C20H13Cl2FN2O3S
• Molecular Weight: 451.31 g/mol
• Exact Mass: 450.00
• IUPAC Name: 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde
• SMILES: C[C@@H](Oc1c(N)ncc2c(-c3cc(C=O)cs3)coc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C20H13Cl2FN2O3S/c1-9(16-13(21)2-3-14(23)17(16)22)28-19-18-11(5-25-20(19)24)12(7-27-18)15-4-10(6-26)8-29-15/h2-9H,1H3,(H2,24,25)/t9-/m1/s1
• InChIKey: NIRVNBPAKPUJFS-SECBINFHSA-N
• XLogP: 6.54
• TPSA: 78.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.31
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde?

The IUPAC name of 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde (CID 88904847) is 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde.

What is the SMILES notation for 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde?

The canonical SMILES for 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde is C[C@@H](Oc1c(N)ncc2c(-c3cc(C=O)cs3)coc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde?

The InChIKey is NIRVNBPAKPUJFS-SECBINFHSA-N. The full InChI is InChI=1S/C20H13Cl2FN2O3S/c1-9(16-13(21)2-3-14(23)17(16)22)28-19-18-11(5-25-20(19)24)12(7-27-18)15-4-10(6-26)8-29-15/h2-9H,1H3,(H2,24,25)/t9-/m1/s1.

What are the key properties of 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde?

5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde has a molecular weight of 451.31 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]thiophene-3-carbaldehyde is sourced from PubChem (CID 88904847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).