methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate

C8H6BrClO3S — CID 82490118

IUPACmethyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1ccc(Br)s1
InChIInChI=1S/C8H6BrClO3S/c1-13-8(12)6(10)7(11)4-2-3-5(9)14-4/h2-3,6H,1H3
InChIKeyHZVKRIUHMYCUPD-UHFFFAOYSA-N
MW297.56 g/mol
LogP2.47
Rot. Bonds3

About methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate

methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate (PubChem CID 82490118) has the molecular formula C8H6BrClO3S and a molecular weight of 297.56 g/mol. Its IUPAC name is methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate
PubChem CID82490118
Molecular FormulaC8H6BrClO3S
Molecular Weight297.56 g/mol
Exact Mass295.89
IUPAC Namemethyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1ccc(Br)s1
InChIInChI=1S/C8H6BrClO3S/c1-13-8(12)6(10)7(11)4-2-3-5(9)14-4/h2-3,6H,1H3
InChIKeyHZVKRIUHMYCUPD-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.56
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
CID 61103388
5-bromo-N-(2-chloro-3-methoxypropyl)thiophene-2-carboxamide
CID 114298739
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
1-(5-bromothiophen-2-yl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826737
methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
CID 47337781
1-(5-bromothiophen-2-yl)-2-(1,1-dihydroxyethylamino)propan-1-one
CID 140598923
2-amino-1-(5-bromothiophen-2-yl)-3-(dimethylamino)propan-1-one
CID 83694135
ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
CID 59632197
methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491806
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
CID 104981493
1-(5-bromothiophen-2-yl)-3-methyl-2-(methylaminomethyl)butan-1-one
CID 116923505
5-bromo-N-(2-methylpropoxy)thiophene-2-carboxamide
CID 115409767

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate?
The IUPAC name of methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate (CID 82490118) is methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate.
What is the SMILES notation for methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate?
The canonical SMILES for methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate is COC(=O)C(Cl)C(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate?
The InChIKey is HZVKRIUHMYCUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO3S/c1-13-8(12)6(10)7(11)4-2-3-5(9)14-4/h2-3,6H,1H3.
What are the key properties of methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate?
methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate has a molecular weight of 297.56 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate is sourced from PubChem (CID 82490118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).