methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate

C13H11BrO2S — CID 10244923

IUPACmethyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrO2S/c1-16-13(15)7-9-6-12(17-8-9)10-2-4-11(14)5-3-10/h2-6,8H,7H2,1H3
InChIKeyFFRAPBGWGQXJFW-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.89
Rot. Bonds3

About methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate

methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate (PubChem CID 10244923) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate
PubChem CID10244923
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Namemethyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C13H11BrO2S/c1-16-13(15)7-9-6-12(17-8-9)10-2-4-11(14)5-3-10/h2-6,8H,7H2,1H3
InChIKeyFFRAPBGWGQXJFW-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate?
The IUPAC name of methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate (CID 10244923) is methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate is COC(=O)Cc1csc(-c2ccc(Br)cc2)c1.
What is the InChIKey of methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate?
The InChIKey is FFRAPBGWGQXJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c1-16-13(15)7-9-6-12(17-8-9)10-2-4-11(14)5-3-10/h2-6,8H,7H2,1H3.
What are the key properties of methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate?
methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate has a molecular weight of 311.20 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-bromophenyl)thiophen-3-yl]acetate is sourced from PubChem (CID 10244923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).