1-bromo-4-thiophen-3-ylisoquinoline

C13H8BrNS — CID 177255264

IUPAC1-bromo-4-thiophen-3-ylisoquinoline
SMILESBrc1ncc(-c2ccsc2)c2ccccc12
InChIInChI=1S/C13H8BrNS/c14-13-11-4-2-1-3-10(11)12(7-15-13)9-5-6-16-8-9/h1-8H
InChIKeyNVGIBZSBOWZCSO-UHFFFAOYSA-N
MW290.19 g/mol
LogP4.73
Rot. Bonds1

About 1-bromo-4-thiophen-3-ylisoquinoline

1-bromo-4-thiophen-3-ylisoquinoline (PubChem CID 177255264) has the molecular formula C13H8BrNS and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-bromo-4-thiophen-3-ylisoquinoline.

Molecular Properties

Compound Name1-bromo-4-thiophen-3-ylisoquinoline
PubChem CID177255264
Molecular FormulaC13H8BrNS
Molecular Weight290.19 g/mol
Exact Mass288.96
IUPAC Name1-bromo-4-thiophen-3-ylisoquinoline
SMILESBrc1ncc(-c2ccsc2)c2ccccc12
InChIInChI=1S/C13H8BrNS/c14-13-11-4-2-1-3-10(11)12(7-15-13)9-5-6-16-8-9/h1-8H
InChIKeyNVGIBZSBOWZCSO-UHFFFAOYSA-N
XLogP4.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-bromo-4-thiophen-3-ylisoquinoline?
The IUPAC name of 1-bromo-4-thiophen-3-ylisoquinoline (CID 177255264) is 1-bromo-4-thiophen-3-ylisoquinoline.
What is the SMILES notation for 1-bromo-4-thiophen-3-ylisoquinoline?
The canonical SMILES for 1-bromo-4-thiophen-3-ylisoquinoline is Brc1ncc(-c2ccsc2)c2ccccc12.
What is the InChIKey of 1-bromo-4-thiophen-3-ylisoquinoline?
The InChIKey is NVGIBZSBOWZCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNS/c14-13-11-4-2-1-3-10(11)12(7-15-13)9-5-6-16-8-9/h1-8H.
What are the key properties of 1-bromo-4-thiophen-3-ylisoquinoline?
1-bromo-4-thiophen-3-ylisoquinoline has a molecular weight of 290.19 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-thiophen-3-ylisoquinoline is sourced from PubChem (CID 177255264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).