methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate

C10H8BrClO3S — CID 142420227

IUPACmethyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)c1cc(Br)c(Cl)s1)C(=O)OC
InChIInChI=1S/C10H8BrClO3S/c1-5(10(14)15-2)3-7(13)8-4-6(11)9(12)16-8/h4H,1,3H2,2H3
InChIKeyGYDIQXWYAOXTHC-UHFFFAOYSA-N
MW323.60 g/mol
LogP3.47
Rot. Bonds4

About methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate

methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate (PubChem CID 142420227) has the molecular formula C10H8BrClO3S and a molecular weight of 323.60 g/mol. Its IUPAC name is methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate
PubChem CID142420227
Molecular FormulaC10H8BrClO3S
Molecular Weight323.60 g/mol
Exact Mass321.91
IUPAC Namemethyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate
SMILESC=C(CC(=O)c1cc(Br)c(Cl)s1)C(=O)OC
InChIInChI=1S/C10H8BrClO3S/c1-5(10(14)15-2)3-7(13)8-4-6(11)9(12)16-8/h4H,1,3H2,2H3
InChIKeyGYDIQXWYAOXTHC-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.60
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102826940
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
1-(4,5-dibromothiophen-2-yl)-3-methylbut-3-en-1-one
CID 115780483
1-(4-bromo-5-chlorothiophen-2-yl)-2-ethylbutan-1-one
CID 102826873
1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethanone
CID 102826790
1-(5-bromo-4-chlorothiophen-2-yl)butane-1,3-dione
CID 156570528
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
(4-bromo-5-chlorothiophen-2-yl)-phenylmethanone
CID 102826743
(4-bromo-5-chlorothiophen-2-yl)-(1-methylcyclohexyl)methanone
CID 106826690
(4-bromo-5-chlorothiophen-2-yl)-(2,6-dichlorophenyl)methanone
CID 102826843
1-(4,5-dibromothiophen-2-yl)-4-methylpent-4-en-1-one
CID 115802878

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate?
The IUPAC name of methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate (CID 142420227) is methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate is C=C(CC(=O)c1cc(Br)c(Cl)s1)C(=O)OC.
What is the InChIKey of methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate?
The InChIKey is GYDIQXWYAOXTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3S/c1-5(10(14)15-2)3-7(13)8-4-6(11)9(12)16-8/h4H,1,3H2,2H3.
What are the key properties of methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate?
methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate has a molecular weight of 323.60 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-5-chlorothiophen-2-yl)-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 142420227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).