2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid

C11H13IN4O2S — CID 79810462

IUPAC2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1csc(I)c1
InChIInChI=1S/C11H13IN4O2S/c1-3-11(4-2,10(17)18)16-9(13-14-15-16)7-5-8(12)19-6-7/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyLYWBAKSMYKIKNQ-UHFFFAOYSA-N
MW392.22 g/mol
LogP2.61
Rot. Bonds5

About 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid

2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid (PubChem CID 79810462) has the molecular formula C11H13IN4O2S and a molecular weight of 392.22 g/mol. Its IUPAC name is 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid
PubChem CID79810462
Molecular FormulaC11H13IN4O2S
Molecular Weight392.22 g/mol
Exact Mass391.98
IUPAC Name2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1csc(I)c1
InChIInChI=1S/C11H13IN4O2S/c1-3-11(4-2,10(17)18)16-9(13-14-15-16)7-5-8(12)19-6-7/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyLYWBAKSMYKIKNQ-UHFFFAOYSA-N
XLogP2.61
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid (CID 79810462) is 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid is CCC(CC)(C(=O)O)n1nnnc1-c1csc(I)c1.
What is the InChIKey of 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is LYWBAKSMYKIKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O2S/c1-3-11(4-2,10(17)18)16-9(13-14-15-16)7-5-8(12)19-6-7/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid?
2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 392.22 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 79810462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).