2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine

C19H24BrNO2S — CID 56642313

IUPAC2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
SMILESCCCCCCCCc1sc(-c2ccnc(Br)c2)c2c1OCCO2
InChIInChI=1S/C19H24BrNO2S/c1-2-3-4-5-6-7-8-15-17-18(23-12-11-22-17)19(24-15)14-9-10-21-16(20)13-14/h9-10,13H,2-8,11-12H2,1H3
InChIKeyHLAKSRZQBUCHGI-UHFFFAOYSA-N
MW410.38 g/mol
LogP6.25
Rot. Bonds8

About 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine

2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine (PubChem CID 56642313) has the molecular formula C19H24BrNO2S and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine.

Molecular Properties

Compound Name2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
PubChem CID56642313
Molecular FormulaC19H24BrNO2S
Molecular Weight410.38 g/mol
Exact Mass409.07
IUPAC Name2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
SMILESCCCCCCCCc1sc(-c2ccnc(Br)c2)c2c1OCCO2
InChIInChI=1S/C19H24BrNO2S/c1-2-3-4-5-6-7-8-15-17-18(23-12-11-22-17)19(24-15)14-9-10-21-16(20)13-14/h9-10,13H,2-8,11-12H2,1H3
InChIKeyHLAKSRZQBUCHGI-UHFFFAOYSA-N
XLogP6.25
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine?
The IUPAC name of 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine (CID 56642313) is 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine.
What is the SMILES notation for 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine?
The canonical SMILES for 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine is CCCCCCCCc1sc(-c2ccnc(Br)c2)c2c1OCCO2.
What is the InChIKey of 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine?
The InChIKey is HLAKSRZQBUCHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO2S/c1-2-3-4-5-6-7-8-15-17-18(23-12-11-22-17)19(24-15)14-9-10-21-16(20)13-14/h9-10,13H,2-8,11-12H2,1H3.
What are the key properties of 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine?
2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine has a molecular weight of 410.38 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine is sourced from PubChem (CID 56642313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).