(E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one

C17H11BrO2S — CID 166635556

IUPAC(E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc2ccccc12)c1cc(Br)ccc1O
InChIInChI=1S/C17H11BrO2S/c18-12-6-8-16(20)14(9-12)15(19)7-5-11-10-21-17-4-2-1-3-13(11)17/h1-10,20H/b7-5+
InChIKeyLUAKGEGFIGKMDI-FNORWQNLSA-N
MW359.24 g/mol
LogP5.27
Rot. Bonds3

About (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 166635556) has the molecular formula C17H11BrO2S and a molecular weight of 359.24 g/mol. Its IUPAC name is (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
PubChem CID166635556
Molecular FormulaC17H11BrO2S
Molecular Weight359.24 g/mol
Exact Mass357.97
IUPAC Name(E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc2ccccc12)c1cc(Br)ccc1O
InChIInChI=1S/C17H11BrO2S/c18-12-6-8-16(20)14(9-12)15(19)7-5-11-10-21-17-4-2-1-3-13(11)17/h1-10,20H/b7-5+
InChIKeyLUAKGEGFIGKMDI-FNORWQNLSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.24
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-aminophenyl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 6474698
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 154574212
3-[(Z)-2-(4-bromophenyl)ethenyl]-1-benzothiophene
CID 126718313
1-(5-bromo-2-hydroxyphenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 67174273
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
ethyl (E)-3-(1-benzothiophen-3-yl)prop-2-enoate
CID 67918737
1-benzothiophen-3-yl-(2,4-dibromophenyl)methanone
CID 114019722
2,4-dihydroxy-5-[(Z)-3-(2-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 96892114
3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
3-(3-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 71821318
(E)-3-(4-bromophenyl)-1-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 75539269

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one (CID 166635556) is (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1csc2ccccc12)c1cc(Br)ccc1O.
What is the InChIKey of (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is LUAKGEGFIGKMDI-FNORWQNLSA-N. The full InChI is InChI=1S/C17H11BrO2S/c18-12-6-8-16(20)14(9-12)15(19)7-5-11-10-21-17-4-2-1-3-13(11)17/h1-10,20H/b7-5+.
What are the key properties of (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 359.24 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzothiophen-3-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 166635556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).