2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline

C17H16BrNS — CID 66461445

IUPAC2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline
SMILESCCc1ccc(C(Br)Cc2ccc3ccccc3n2)s1
InChIInChI=1S/C17H16BrNS/c1-2-14-9-10-17(20-14)15(18)11-13-8-7-12-5-3-4-6-16(12)19-13/h3-10,15H,2,11H2,1H3
InChIKeyNSYAKYDBUGVENJ-UHFFFAOYSA-N
MW346.29 g/mol
LogP5.54
Rot. Bonds4

About 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline

2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline (PubChem CID 66461445) has the molecular formula C17H16BrNS and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline.

Molecular Properties

Compound Name2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline
PubChem CID66461445
Molecular FormulaC17H16BrNS
Molecular Weight346.29 g/mol
Exact Mass345.02
IUPAC Name2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline
SMILESCCc1ccc(C(Br)Cc2ccc3ccccc3n2)s1
InChIInChI=1S/C17H16BrNS/c1-2-14-9-10-17(20-14)15(18)11-13-8-7-12-5-3-4-6-16(12)19-13/h3-10,15H,2,11H2,1H3
InChIKeyNSYAKYDBUGVENJ-UHFFFAOYSA-N
XLogP5.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-2-(4-methylphenyl)ethyl]quinoline
CID 66459842
2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
CID 66459039
2-[1-bromo-2-(2-fluorophenyl)ethyl]-5-ethylthiophene
CID 63439403
2-[2-bromo-2-(3,5-dimethylphenyl)ethyl]quinoline
CID 66461439
2-bromo-3-quinolin-2-ylpropan-1-ol
CID 119086865
2-[2-bromo-2-(3-bromophenyl)ethyl]quinoline
CID 66461440
1-(5-chlorothiophen-2-yl)-2-quinolin-2-ylethanamine
CID 62277076
2-[2-bromo-2-(2,4-dichlorophenyl)ethyl]quinoline
CID 66459431
2-(5-ethylthiophen-2-yl)-1-quinolin-2-ylethanone
CID 63222293
2-amino-3-quinolin-2-ylpropan-1-ol
CID 64572856
2-[2-chloro-2-(4,5-dibromothiophen-2-yl)ethyl]quinoline
CID 80538265
1-(4-methoxyphenyl)-2-quinolin-2-ylethanamine
CID 43118775

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline?
The IUPAC name of 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline (CID 66461445) is 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline.
What is the SMILES notation for 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline?
The canonical SMILES for 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline is CCc1ccc(C(Br)Cc2ccc3ccccc3n2)s1.
What is the InChIKey of 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline?
The InChIKey is NSYAKYDBUGVENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNS/c1-2-14-9-10-17(20-14)15(18)11-13-8-7-12-5-3-4-6-16(12)19-13/h3-10,15H,2,11H2,1H3.
What are the key properties of 2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline?
2-[2-bromo-2-(5-ethylthiophen-2-yl)ethyl]quinoline has a molecular weight of 346.29 g/mol, XLogP of 5.54, 4 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-ethylthiophen-2-yl)ethyl]quinoline is sourced from PubChem (CID 66461445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).