methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate

C12H9BrO3S2 — CID 82884809

IUPACmethyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2sccc2Br)s1
InChIInChI=1S/C12H9BrO3S2/c1-16-10(14)6-7-2-3-9(18-7)11(15)12-8(13)4-5-17-12/h2-5H,6H2,1H3
InChIKeyOOLAKMYQFOSYBR-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.52
Rot. Bonds4

About methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate

methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate (PubChem CID 82884809) has the molecular formula C12H9BrO3S2 and a molecular weight of 345.24 g/mol. Its IUPAC name is methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate
PubChem CID82884809
Molecular FormulaC12H9BrO3S2
Molecular Weight345.24 g/mol
Exact Mass343.92
IUPAC Namemethyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)c2sccc2Br)s1
InChIInChI=1S/C12H9BrO3S2/c1-16-10(14)6-7-2-3-9(18-7)11(15)12-8(13)4-5-17-12/h2-5H,6H2,1H3
InChIKeyOOLAKMYQFOSYBR-UHFFFAOYSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate (CID 82884809) is methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate is COC(=O)Cc1ccc(C(=O)c2sccc2Br)s1.
What is the InChIKey of methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate?
The InChIKey is OOLAKMYQFOSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3S2/c1-16-10(14)6-7-2-3-9(18-7)11(15)12-8(13)4-5-17-12/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate?
methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate has a molecular weight of 345.24 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(3-bromothiophene-2-carbonyl)thiophen-2-yl]acetate is sourced from PubChem (CID 82884809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).