2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one

C17H13BrO3S — CID 2860257

IUPAC2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCCOc1cc(C=C2Sc3ccccc3C2=O)cc(Br)c1O
InChIInChI=1S/C17H13BrO3S/c1-2-21-13-8-10(7-12(18)17(13)20)9-15-16(19)11-5-3-4-6-14(11)22-15/h3-9,20H,2H2,1H3
InChIKeyKJNYVOOSCSCZGT-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.88
Rot. Bonds3

About 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one

2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 2860257) has the molecular formula C17H13BrO3S and a molecular weight of 377.26 g/mol. Its IUPAC name is 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID2860257
Molecular FormulaC17H13BrO3S
Molecular Weight377.26 g/mol
Exact Mass375.98
IUPAC Name2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCCOc1cc(C=C2Sc3ccccc3C2=O)cc(Br)c1O
InChIInChI=1S/C17H13BrO3S/c1-2-21-13-8-10(7-12(18)17(13)20)9-15-16(19)11-5-3-4-6-14(11)22-15/h3-9,20H,2H2,1H3
InChIKeyKJNYVOOSCSCZGT-UHFFFAOYSA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839
(3Z)-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzofuran-2-one
CID 75532172
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351076
(2E)-2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 124650845
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 996194
(2Z)-2-[(2-ethoxynaphthalen-1-yl)methylidene]-1-benzothiophen-3-one
CID 695423
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135478571
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one (CID 2860257) is 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one is CCOc1cc(C=C2Sc3ccccc3C2=O)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is KJNYVOOSCSCZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3S/c1-2-21-13-8-10(7-12(18)17(13)20)9-15-16(19)11-5-3-4-6-14(11)22-15/h3-9,20H,2H2,1H3.
What are the key properties of 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one?
2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 377.26 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 2860257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).