2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid

C11H13ClN4O2S — CID 79809651

IUPAC2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1ccc(Cl)s1
InChIInChI=1S/C11H13ClN4O2S/c1-3-11(4-2,10(17)18)16-9(13-14-15-16)7-5-6-8(12)19-7/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyWQEHPJLBJWSLPX-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.65
Rot. Bonds5

About 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid

2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid (PubChem CID 79809651) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid
PubChem CID79809651
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1ccc(Cl)s1
InChIInChI=1S/C11H13ClN4O2S/c1-3-11(4-2,10(17)18)16-9(13-14-15-16)7-5-6-8(12)19-7/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyWQEHPJLBJWSLPX-UHFFFAOYSA-N
XLogP2.65
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid?
The IUPAC name of 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid (CID 79809651) is 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)n1nnnc1-c1ccc(Cl)s1.
What is the InChIKey of 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid?
The InChIKey is WQEHPJLBJWSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-3-11(4-2,10(17)18)16-9(13-14-15-16)7-5-6-8(12)19-7/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid?
2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid has a molecular weight of 300.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]-2-ethylbutanoic acid is sourced from PubChem (CID 79809651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).