2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

C10H11BrO4S — CID 114899636

IUPAC2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H11BrO4S/c1-10(8(12)13,9(14)15-2)5-6-3-4-7(11)16-6/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyVIODSHMUHZOBRM-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.32
Rot. Bonds4

About 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899636) has the molecular formula C10H11BrO4S and a molecular weight of 307.17 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899636
Molecular FormulaC10H11BrO4S
Molecular Weight307.17 g/mol
Exact Mass305.96
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C10H11BrO4S/c1-10(8(12)13,9(14)15-2)5-6-3-4-7(11)16-6/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyVIODSHMUHZOBRM-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899923
2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid
CID 62740253
methyl 3-[2-(5-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanoate
CID 115233714
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
2-[(5-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 78969414
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
2-[(5-bromothiophen-2-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 18073219
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
CID 114899673
1-(5-bromothiophen-2-yl)-4-(tert-butylamino)-2-methylbutan-2-ol
CID 66003447
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899612

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899636) is 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(Cc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is VIODSHMUHZOBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO4S/c1-10(8(12)13,9(14)15-2)5-6-3-4-7(11)16-6/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 307.17 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).