2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one

C23H17BrO3S — CID 3562222

IUPAC2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(C=C2Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H17BrO3S/c1-26-19-11-16(12-22-23(25)17-9-5-6-10-21(17)28-22)18(24)13-20(19)27-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyIHSCSODIUGWXHA-UHFFFAOYSA-N
MW453.36 g/mol
LogP6.37
Rot. Bonds5

About 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one

2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 3562222) has the molecular formula C23H17BrO3S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID3562222
Molecular FormulaC23H17BrO3S
Molecular Weight453.36 g/mol
Exact Mass452.01
IUPAC Name2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1cc(C=C2Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H17BrO3S/c1-26-19-11-16(12-22-23(25)17-9-5-6-10-21(17)28-22)18(24)13-20(19)27-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKeyIHSCSODIUGWXHA-UHFFFAOYSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.37
H-Bond Donors ≤ 50
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

(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249063
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126025324
(2Z)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126342381
(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126044456
(5Z)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 126062438
2-[(2,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2841148
(3Z)-3-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
CID 126125008
(5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352543
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
(5Z)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 126086134
(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzothiophen-3-one
CID 839991
N-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130910

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one (CID 3562222) is 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one is COc1cc(C=C2Sc3ccccc3C2=O)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is IHSCSODIUGWXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO3S/c1-26-19-11-16(12-22-23(25)17-9-5-6-10-21(17)28-22)18(24)13-20(19)27-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3.
What are the key properties of 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one?
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 453.36 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 3562222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).