2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline

C18H16BrNS — CID 66459039

IUPAC2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
SMILESBrC(Cc1ccc2ccccc2n1)c1cc2c(s1)CCC2
InChIInChI=1S/C18H16BrNS/c19-15(18-10-13-5-3-7-17(13)21-18)11-14-9-8-12-4-1-2-6-16(12)20-14/h1-2,4,6,8-10,15H,3,5,7,11H2
InChIKeyAWJUTTNFMHAFMH-UHFFFAOYSA-N
MW358.30 g/mol
LogP5.46
Rot. Bonds3

About 2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline

2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline (PubChem CID 66459039) has the molecular formula C18H16BrNS and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline.

Molecular Properties

Compound Name2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
PubChem CID66459039
Molecular FormulaC18H16BrNS
Molecular Weight358.30 g/mol
Exact Mass357.02
IUPAC Name2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
SMILESBrC(Cc1ccc2ccccc2n1)c1cc2c(s1)CCC2
InChIInChI=1S/C18H16BrNS/c19-15(18-10-13-5-3-7-17(13)21-18)11-14-9-8-12-4-1-2-6-16(12)20-14/h1-2,4,6,8-10,15H,3,5,7,11H2
InChIKeyAWJUTTNFMHAFMH-UHFFFAOYSA-N
XLogP5.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 55.46
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline?
The IUPAC name of 2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline (CID 66459039) is 2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline.
What is the SMILES notation for 2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline?
The canonical SMILES for 2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline is BrC(Cc1ccc2ccccc2n1)c1cc2c(s1)CCC2.
What is the InChIKey of 2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline?
The InChIKey is AWJUTTNFMHAFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNS/c19-15(18-10-13-5-3-7-17(13)21-18)11-14-9-8-12-4-1-2-6-16(12)20-14/h1-2,4,6,8-10,15H,3,5,7,11H2.
What are the key properties of 2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline?
2-[2-bromo-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline has a molecular weight of 358.30 g/mol, XLogP of 5.46, 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-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline is sourced from PubChem (CID 66459039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).