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

C10H11IN4O2S — CID 79790147

IUPAC2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1-c1csc(I)c1
InChIInChI=1S/C10H11IN4O2S/c1-3-10(2,9(16)17)15-8(12-13-14-15)6-4-7(11)18-5-6/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyJPPPXSGBAITHES-UHFFFAOYSA-N
MW378.20 g/mol
LogP2.22
Rot. Bonds4

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

2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 79790147) has the molecular formula C10H11IN4O2S and a molecular weight of 378.20 g/mol. Its IUPAC name is 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID79790147
Molecular FormulaC10H11IN4O2S
Molecular Weight378.20 g/mol
Exact Mass377.96
IUPAC Name2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)n1nnnc1-c1csc(I)c1
InChIInChI=1S/C10H11IN4O2S/c1-3-10(2,9(16)17)15-8(12-13-14-15)6-4-7(11)18-5-6/h4-5H,3H2,1-2H3,(H,16,17)
InChIKeyJPPPXSGBAITHES-UHFFFAOYSA-N
XLogP2.22
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 52.22
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-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid (CID 79790147) is 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid is CCC(C)(C(=O)O)n1nnnc1-c1csc(I)c1.
What is the InChIKey of 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is JPPPXSGBAITHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN4O2S/c1-3-10(2,9(16)17)15-8(12-13-14-15)6-4-7(11)18-5-6/h4-5H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 378.20 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79790147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).