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

C14H13BrO3S2 — CID 144550226

IUPACmethyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate
SMILESCOC(=O)Cc1ccsc1-c1sc(Br)cc1CC(C)=O
InChIInChI=1S/C14H13BrO3S2/c1-8(16)5-10-6-11(15)20-14(10)13-9(3-4-19-13)7-12(17)18-2/h3-4,6H,5,7H2,1-2H3
InChIKeyVUBYPURVXUXEDE-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.09
Rot. Bonds5

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

methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate (PubChem CID 144550226) has the molecular formula C14H13BrO3S2 and a molecular weight of 373.29 g/mol. Its IUPAC name is methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate
PubChem CID144550226
Molecular FormulaC14H13BrO3S2
Molecular Weight373.29 g/mol
Exact Mass371.95
IUPAC Namemethyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate
SMILESCOC(=O)Cc1ccsc1-c1sc(Br)cc1CC(C)=O
InChIInChI=1S/C14H13BrO3S2/c1-8(16)5-10-6-11(15)20-14(10)13-9(3-4-19-13)7-12(17)18-2/h3-4,6H,5,7H2,1-2H3
InChIKeyVUBYPURVXUXEDE-UHFFFAOYSA-N
XLogP4.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate?
The IUPAC name of methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate (CID 144550226) is methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate is COC(=O)Cc1ccsc1-c1sc(Br)cc1CC(C)=O.
What is the InChIKey of methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate?
The InChIKey is VUBYPURVXUXEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S2/c1-8(16)5-10-6-11(15)20-14(10)13-9(3-4-19-13)7-12(17)18-2/h3-4,6H,5,7H2,1-2H3.
What are the key properties of methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate?
methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate has a molecular weight of 373.29 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[5-bromo-3-(2-oxopropyl)thiophen-2-yl]thiophen-3-yl]acetate is sourced from PubChem (CID 144550226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).