2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

C16H13BrO2S — CID 5147496

IUPAC2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(=Cc1ccc(Br)s1)C2=O
InChIInChI=1S/C16H13BrO2S/c1-19-12-4-6-14-10(8-12)2-3-11(16(14)18)9-13-5-7-15(17)20-13/h4-9H,2-3H2,1H3
InChIKeyLVLUIJULHPMVMY-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.73
Rot. Bonds2

About 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 5147496) has the molecular formula C16H13BrO2S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID5147496
Molecular FormulaC16H13BrO2S
Molecular Weight349.25 g/mol
Exact Mass347.98
IUPAC Name2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CCC(=Cc1ccc(Br)s1)C2=O
InChIInChI=1S/C16H13BrO2S/c1-19-12-4-6-14-10(8-12)2-3-11(16(14)18)9-13-5-7-15(17)20-13/h4-9H,2-3H2,1H3
InChIKeyLVLUIJULHPMVMY-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 6219066
2-[(2-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 165342146
CID 11210966
CID 11210966
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 17391466
(2E)-2-[(2-bromo-3-pyridinyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 139088080
(2E)-2-[(2-chloro-4-methylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 58465465
(2Z)-2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447285
6-methoxy-2-[(4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2738104
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
(2E)-2-[(2-ethylphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 46945072
(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 5147496) is 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CCC(=Cc1ccc(Br)s1)C2=O.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is LVLUIJULHPMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2S/c1-19-12-4-6-14-10(8-12)2-3-11(16(14)18)9-13-5-7-15(17)20-13/h4-9H,2-3H2,1H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 349.25 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 5147496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).