methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate

C15H13BrO3S — CID 107981742

IUPACmethyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2cccc(C)c2Br)s1
InChIInChI=1S/C15H13BrO3S/c1-9-4-3-5-11(14(9)16)15(18)12-7-6-10(20-12)8-13(17)19-2/h3-7H,8H2,1-2H3
InChIKeyWZPMISDEAHCNOS-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate

methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate (PubChem CID 107981742) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate
PubChem CID107981742
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Namemethyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2cccc(C)c2Br)s1
InChIInChI=1S/C15H13BrO3S/c1-9-4-3-5-11(14(9)16)15(18)12-7-6-10(20-12)8-13(17)19-2/h3-7H,8H2,1-2H3
InChIKeyWZPMISDEAHCNOS-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate (CID 107981742) is methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate is COC(=O)Cc1ccc(C(=O)c2cccc(C)c2Br)s1.
What is the InChIKey of methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate?
The InChIKey is WZPMISDEAHCNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S/c1-9-4-3-5-11(14(9)16)15(18)12-7-6-10(20-12)8-13(17)19-2/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate?
methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate has a molecular weight of 353.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-bromo-3-methylbenzoyl)thiophen-2-yl]acetate is sourced from PubChem (CID 107981742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).