2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine

C17H20BrNS — CID 66454224

IUPAC2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine
SMILESCc1ccc(CC(Br)c2cc3c(s2)CCCCC3)nc1
InChIInChI=1S/C17H20BrNS/c1-12-7-8-14(19-11-12)10-15(18)17-9-13-5-3-2-4-6-16(13)20-17/h7-9,11,15H,2-6,10H2,1H3
InChIKeyKFRSPSVFTXGDMR-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.40
Rot. Bonds3

About 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine

2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine (PubChem CID 66454224) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine
PubChem CID66454224
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine
SMILESCc1ccc(CC(Br)c2cc3c(s2)CCCCC3)nc1
InChIInChI=1S/C17H20BrNS/c1-12-7-8-14(19-11-12)10-15(18)17-9-13-5-3-2-4-6-16(13)20-17/h7-9,11,15H,2-6,10H2,1H3
InChIKeyKFRSPSVFTXGDMR-UHFFFAOYSA-N
XLogP5.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine?
The IUPAC name of 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine (CID 66454224) is 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine.
What is the SMILES notation for 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine?
The canonical SMILES for 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine is Cc1ccc(CC(Br)c2cc3c(s2)CCCCC3)nc1.
What is the InChIKey of 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine?
The InChIKey is KFRSPSVFTXGDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-12-7-8-14(19-11-12)10-15(18)17-9-13-5-3-2-4-6-16(13)20-17/h7-9,11,15H,2-6,10H2,1H3.
What are the key properties of 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine?
2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine has a molecular weight of 350.33 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]-5-methylpyridine is sourced from PubChem (CID 66454224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).