2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene

C17H13BrOS2 — CID 46850587

IUPAC2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene
SMILESCOc1ccc(/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1
InChIInChI=1S/C17H13BrOS2/c1-19-13-5-2-12(3-6-13)4-7-14-8-9-15(20-14)16-10-11-17(18)21-16/h2-11H,1H3/b7-4+
InChIKeyKJBALCWDQYLQSF-QPJJXVBHSA-N
MW377.33 g/mol
LogP6.42
Rot. Bonds4

About 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene

2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene (PubChem CID 46850587) has the molecular formula C17H13BrOS2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene
PubChem CID46850587
Molecular FormulaC17H13BrOS2
Molecular Weight377.33 g/mol
Exact Mass375.96
IUPAC Name2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene
SMILESCOc1ccc(/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1
InChIInChI=1S/C17H13BrOS2/c1-19-13-5-2-12(3-6-13)4-7-14-8-9-15(20-14)16-10-11-17(18)21-16/h2-11H,1H3/b7-4+
InChIKeyKJBALCWDQYLQSF-QPJJXVBHSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene?
The IUPAC name of 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene (CID 46850587) is 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene.
What is the SMILES notation for 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene?
The canonical SMILES for 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene is COc1ccc(/C=C/c2ccc(-c3ccc(Br)s3)s2)cc1.
What is the InChIKey of 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene?
The InChIKey is KJBALCWDQYLQSF-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13BrOS2/c1-19-13-5-2-12(3-6-13)4-7-14-8-9-15(20-14)16-10-11-17(18)21-16/h2-11H,1H3/b7-4+.
What are the key properties of 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene?
2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene has a molecular weight of 377.33 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]thiophene is sourced from PubChem (CID 46850587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).