2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene

C17H15BrS2 — CID 14696268

IUPAC2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene
SMILESBrCCCc1ccc(/C=C/c2cc3ccccc3s2)s1
InChIInChI=1S/C17H15BrS2/c18-11-3-5-14-7-8-15(19-14)9-10-16-12-13-4-1-2-6-17(13)20-16/h1-2,4,6-10,12H,3,5,11H2/b10-9+
InChIKeyQDVMGZBKNWRYHW-MDZDMXLPSA-N
MW363.35 g/mol
LogP6.46
Rot. Bonds5

About 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene

2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene (PubChem CID 14696268) has the molecular formula C17H15BrS2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene
PubChem CID14696268
Molecular FormulaC17H15BrS2
Molecular Weight363.35 g/mol
Exact Mass361.98
IUPAC Name2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene
SMILESBrCCCc1ccc(/C=C/c2cc3ccccc3s2)s1
InChIInChI=1S/C17H15BrS2/c18-11-3-5-14-7-8-15(19-14)9-10-16-12-13-4-1-2-6-17(13)20-16/h1-2,4,6-10,12H,3,5,11H2/b10-9+
InChIKeyQDVMGZBKNWRYHW-MDZDMXLPSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.35
LogP ≤ 56.46
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-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene?
The IUPAC name of 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene (CID 14696268) is 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene.
What is the SMILES notation for 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene?
The canonical SMILES for 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene is BrCCCc1ccc(/C=C/c2cc3ccccc3s2)s1.
What is the InChIKey of 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene?
The InChIKey is QDVMGZBKNWRYHW-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15BrS2/c18-11-3-5-14-7-8-15(19-14)9-10-16-12-13-4-1-2-6-17(13)20-16/h1-2,4,6-10,12H,3,5,11H2/b10-9+.
What are the key properties of 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene?
2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene has a molecular weight of 363.35 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(3-bromopropyl)thiophen-2-yl]ethenyl]-1-benzothiophene is sourced from PubChem (CID 14696268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).