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

C16H18BrNS — CID 66454396

IUPAC2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine
SMILESBrC(Cc1ccccn1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H18BrNS/c17-14(11-13-7-4-5-9-18-13)16-10-12-6-2-1-3-8-15(12)19-16/h4-5,7,9-10,14H,1-3,6,8,11H2
InChIKeyDYZDVLMELVHRKD-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.09
Rot. Bonds3

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

2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine (PubChem CID 66454396) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine
PubChem CID66454396
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine
SMILESBrC(Cc1ccccn1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H18BrNS/c17-14(11-13-7-4-5-9-18-13)16-10-12-6-2-1-3-8-15(12)19-16/h4-5,7,9-10,14H,1-3,6,8,11H2
InChIKeyDYZDVLMELVHRKD-UHFFFAOYSA-N
XLogP5.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

3-(2-Thienyl)pyridine
CID 595145
(5-Pyrid-3-ylthien-2-YL)methylamine
CID 11206290
3-(3-Methylthiophen-2-yl)pyridine
CID 23646069
Dimethyl({[5-(pyridin-3-yl)thiophen-2-yl]methyl})amine
CID 11310529
(NE)-N-[(5-pyridin-3-ylthiophen-2-yl)methylidene]hydroxylamine
CID 11264173
2-(3-Thienyl)pyridine
CID 88862
3-(2-Bromothiophen-3-yl)pyridine
CID 9991855
1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide
CID 46906798
N-[(5-ethylpyridin-2-yl)methyl]-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine
CID 46990554
3-Bromo-5-(3-methylthiophen-2-yl)pyridine
CID 11311338
2-(5-Bromo-2-thienyl)pyridine
CID 736483
5-Bromo-2-(5-bromo-2-thienyl)pyridine
CID 12144568

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]pyridine?
The IUPAC name of 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine (CID 66454396) is 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine.
What is the SMILES notation for 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine?
The canonical SMILES for 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine is BrC(Cc1ccccn1)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine?
The InChIKey is DYZDVLMELVHRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c17-14(11-13-7-4-5-9-18-13)16-10-12-6-2-1-3-8-15(12)19-16/h4-5,7,9-10,14H,1-3,6,8,11H2.
What are the key properties of 2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine?
2-[2-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]pyridine has a molecular weight of 336.30 g/mol, XLogP of 5.09, 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]pyridine is sourced from PubChem (CID 66454396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).