2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine

C14H12BrNOS — CID 107396746

IUPAC2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine
SMILESBrc1ccc(OCC2Cc3ccccc3S2)cn1
InChIInChI=1S/C14H12BrNOS/c15-14-6-5-11(8-16-14)17-9-12-7-10-3-1-2-4-13(10)18-12/h1-6,8,12H,7,9H2
InChIKeySGKSRPKTTWQBFS-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.94
Rot. Bonds3

About 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine

2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine (PubChem CID 107396746) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine.

Molecular Properties

Compound Name2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine
PubChem CID107396746
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine
SMILESBrc1ccc(OCC2Cc3ccccc3S2)cn1
InChIInChI=1S/C14H12BrNOS/c15-14-6-5-11(8-16-14)17-9-12-7-10-3-1-2-4-13(10)18-12/h1-6,8,12H,7,9H2
InChIKeySGKSRPKTTWQBFS-UHFFFAOYSA-N
XLogP3.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine?
The IUPAC name of 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine (CID 107396746) is 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine.
What is the SMILES notation for 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine?
The canonical SMILES for 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine is Brc1ccc(OCC2Cc3ccccc3S2)cn1.
What is the InChIKey of 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine?
The InChIKey is SGKSRPKTTWQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c15-14-6-5-11(8-16-14)17-9-12-7-10-3-1-2-4-13(10)18-12/h1-6,8,12H,7,9H2.
What are the key properties of 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine?
2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine has a molecular weight of 322.23 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine is sourced from PubChem (CID 107396746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).