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

C17H10Br2O2S — CID 166629304

IUPAC(E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc2ccccc12)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C17H10Br2O2S/c18-11-7-13(17(21)14(19)8-11)15(20)6-5-10-9-22-16-4-2-1-3-12(10)16/h1-9,21H/b6-5+
InChIKeyHBGAKWVOBSAQAE-AATRIKPKSA-N
MW438.14 g/mol
LogP6.03
Rot. Bonds3

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

(E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 166629304) has the molecular formula C17H10Br2O2S and a molecular weight of 438.14 g/mol. Its IUPAC name is (E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one
PubChem CID166629304
Molecular FormulaC17H10Br2O2S
Molecular Weight438.14 g/mol
Exact Mass435.88
IUPAC Name(E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc2ccccc12)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C17H10Br2O2S/c18-11-7-13(17(21)14(19)8-11)15(20)6-5-10-9-22-16-4-2-1-3-12(10)16/h1-9,21H/b6-5+
InChIKeyHBGAKWVOBSAQAE-AATRIKPKSA-N
XLogP6.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.14
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one (CID 166629304) is (E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1csc2ccccc12)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is HBGAKWVOBSAQAE-AATRIKPKSA-N. The full InChI is InChI=1S/C17H10Br2O2S/c18-11-7-13(17(21)14(19)8-11)15(20)6-5-10-9-22-16-4-2-1-3-12(10)16/h1-9,21H/b6-5+.
What are the key properties of (E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(1-benzothiophen-3-yl)-1-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 438.14 g/mol, XLogP of 6.03, 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-(3,5-dibromo-2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 166629304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).