2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid

C11H12Cl2N4O2S — CID 107967073

IUPAC2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cc(Cl)sc1Cl
InChIInChI=1S/C11H12Cl2N4O2S/c1-3-11(4-2,10(18)19)17-9(14-15-16-17)6-5-7(12)20-8(6)13/h5H,3-4H2,1-2H3,(H,18,19)
InChIKeyIRFOFXPZCJMWED-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.31
Rot. Bonds5

About 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid

2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid (PubChem CID 107967073) has the molecular formula C11H12Cl2N4O2S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid
PubChem CID107967073
Molecular FormulaC11H12Cl2N4O2S
Molecular Weight335.22 g/mol
Exact Mass334.01
IUPAC Name2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cc(Cl)sc1Cl
InChIInChI=1S/C11H12Cl2N4O2S/c1-3-11(4-2,10(18)19)17-9(14-15-16-17)6-5-7(12)20-8(6)13/h5H,3-4H2,1-2H3,(H,18,19)
InChIKeyIRFOFXPZCJMWED-UHFFFAOYSA-N
XLogP3.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-2-(5-thiophen-3-yltetrazol-1-yl)propanoic acid
CID 66041797
2-[5-(5-Chlorothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66042805
2-Methyl-2-(5-thiophen-3-yltetrazol-1-yl)butanoic acid
CID 79788474
2-[5-(5-Iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 79790147
2-[5-(5-Chlorothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 79791030
2-Ethyl-2-(5-thiophen-3-yltetrazol-1-yl)butanoic acid
CID 79809122
2-[5-(5-Chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid
CID 79809651
2-Ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid
CID 79810462
2-Ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid
CID 79818650
1-(5-Thiophen-3-yltetrazol-1-yl)cyclobutane-1-carboxylic acid
CID 81167839
2-[5-(2,5-Dichlorothiophen-3-yl)tetrazol-1-yl]acetic acid
CID 107967053
2-[5-(2,5-Dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid
CID 107967056

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid?
The IUPAC name of 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid (CID 107967073) is 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)n1nnnc1-c1cc(Cl)sc1Cl.
What is the InChIKey of 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid?
The InChIKey is IRFOFXPZCJMWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4O2S/c1-3-11(4-2,10(18)19)17-9(14-15-16-17)6-5-7(12)20-8(6)13/h5H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid?
2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid has a molecular weight of 335.22 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]-2-ethylbutanoic acid is sourced from PubChem (CID 107967073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).