methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate

C14H13BrO3S — CID 139531530

IUPACmethyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc(Br)c(C)cc2s1
InChIInChI=1S/C14H13BrO3S/c1-8-5-12-9(6-10(8)15)7-13(19-12)11(16)3-4-14(17)18-2/h5-7H,3-4H2,1-2H3
InChIKeyQYQAWFDTNBGUCB-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.11
Rot. Bonds4

About methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate

methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate (PubChem CID 139531530) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
PubChem CID139531530
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Namemethyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc2cc(Br)c(C)cc2s1
InChIInChI=1S/C14H13BrO3S/c1-8-5-12-9(6-10(8)15)7-13(19-12)11(16)3-4-14(17)18-2/h5-7H,3-4H2,1-2H3
InChIKeyQYQAWFDTNBGUCB-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate (CID 139531530) is methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate is COC(=O)CCC(=O)c1cc2cc(Br)c(C)cc2s1.
What is the InChIKey of methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate?
The InChIKey is QYQAWFDTNBGUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-8-5-12-9(6-10(8)15)7-13(19-12)11(16)3-4-14(17)18-2/h5-7H,3-4H2,1-2H3.
What are the key properties of methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate?
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate has a molecular weight of 341.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 139531530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).