(E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid

C11H7BrO2S — CID 45051351

IUPAC(E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1sc2ccccc2c1Br
InChIInChI=1S/C11H7BrO2S/c12-11-7-3-1-2-4-8(7)15-9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKeyIRZGJNQLUINRPF-AATRIKPKSA-N
MW283.15 g/mol
LogP3.76
Rot. Bonds2

About (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid

(E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid (PubChem CID 45051351) has the molecular formula C11H7BrO2S and a molecular weight of 283.15 g/mol. Its IUPAC name is (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid
PubChem CID45051351
Molecular FormulaC11H7BrO2S
Molecular Weight283.15 g/mol
Exact Mass281.94
IUPAC Name(E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1sc2ccccc2c1Br
InChIInChI=1S/C11H7BrO2S/c12-11-7-3-1-2-4-8(7)15-9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKeyIRZGJNQLUINRPF-AATRIKPKSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid (CID 45051351) is (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1sc2ccccc2c1Br.
What is the InChIKey of (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid?
The InChIKey is IRZGJNQLUINRPF-AATRIKPKSA-N. The full InChI is InChI=1S/C11H7BrO2S/c12-11-7-3-1-2-4-8(7)15-9(11)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+.
What are the key properties of (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid?
(E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid has a molecular weight of 283.15 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-1-benzothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 45051351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).