3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid

C11H6BrNO3S2 — CID 90299202

IUPAC3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(-c2cc3sc(Br)cc3s2)c1C(=O)O
InChIInChI=1S/C11H6BrNO3S2/c1-4-9(11(14)15)10(13-16-4)7-2-5-6(17-7)3-8(12)18-5/h2-3H,1H3,(H,14,15)
InChIKeySFYYLRALOUNVAU-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.39
Rot. Bonds2

About 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid

3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 90299202) has the molecular formula C11H6BrNO3S2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID90299202
Molecular FormulaC11H6BrNO3S2
Molecular Weight344.21 g/mol
Exact Mass342.90
IUPAC Name3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(-c2cc3sc(Br)cc3s2)c1C(=O)O
InChIInChI=1S/C11H6BrNO3S2/c1-4-9(11(14)15)10(13-16-4)7-2-5-6(17-7)3-8(12)18-5/h2-3H,1H3,(H,14,15)
InChIKeySFYYLRALOUNVAU-UHFFFAOYSA-N
XLogP4.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid (CID 90299202) is 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid is Cc1onc(-c2cc3sc(Br)cc3s2)c1C(=O)O.
What is the InChIKey of 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is SFYYLRALOUNVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO3S2/c1-4-9(11(14)15)10(13-16-4)7-2-5-6(17-7)3-8(12)18-5/h2-3H,1H3,(H,14,15).
What are the key properties of 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid?
3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 344.21 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothieno[3,2-b]thiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 90299202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).