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

C10H11IN4O2S — CID 113416699

IUPAC3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1nnnc1-c1csc(I)c1
InChIInChI=1S/C10H11IN4O2S/c1-5(10(16)17)6(2)15-9(12-13-14-15)7-3-8(11)18-4-7/h3-6H,1-2H3,(H,16,17)
InChIKeyUFRVRTMEQOMJCW-UHFFFAOYSA-N
MW378.20 g/mol
LogP2.29
Rot. Bonds4

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

3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 113416699) has the molecular formula C10H11IN4O2S and a molecular weight of 378.20 g/mol. Its IUPAC name is 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID113416699
Molecular FormulaC10H11IN4O2S
Molecular Weight378.20 g/mol
Exact Mass377.96
IUPAC Name3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1nnnc1-c1csc(I)c1
InChIInChI=1S/C10H11IN4O2S/c1-5(10(16)17)6(2)15-9(12-13-14-15)7-3-8(11)18-4-7/h3-6H,1-2H3,(H,16,17)
InChIKeyUFRVRTMEQOMJCW-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[5-(3-methylthiophen-2-yl)tetrazol-1-yl]butanoic acid
CID 113416689
2-methyl-3-[5-(2-methyl-1,3-thiazol-5-yl)tetrazol-1-yl]butanoic acid
CID 114031520
3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid
CID 107967109
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
CID 107526445
3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid
CID 107967112
2-methyl-3-(5-pyrazolo[1,5-a]pyrazin-3-yltetrazol-1-yl)butanoic acid
CID 103123623
2-[5-(2-methyl-1,3-thiazol-4-yl)tetrazol-1-yl]propanoic acid
CID 66043180
2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]propanoic acid
CID 54345783
3-[5-(3,5-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66041030
2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 114018790
2-[5-(4-ethoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041380
3-(5-hexyltetrazol-1-yl)-2-methylbutanoic acid
CID 114754261

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid (CID 113416699) is 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)n1nnnc1-c1csc(I)c1.
What is the InChIKey of 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is UFRVRTMEQOMJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN4O2S/c1-5(10(16)17)6(2)15-9(12-13-14-15)7-3-8(11)18-4-7/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid?
3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 378.20 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 113416699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).