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

C8H7IN4O2S — CID 79690493

IUPAC2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1csc(I)c1
InChIInChI=1S/C8H7IN4O2S/c1-4(8(14)15)13-7(10-11-12-13)5-2-6(9)16-3-5/h2-4H,1H3,(H,14,15)
InChIKeyOWPCLXLWSYNCQT-UHFFFAOYSA-N
MW350.14 g/mol
LogP1.65
Rot. Bonds3

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

2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid (PubChem CID 79690493) has the molecular formula C8H7IN4O2S and a molecular weight of 350.14 g/mol. Its IUPAC name is 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid
PubChem CID79690493
Molecular FormulaC8H7IN4O2S
Molecular Weight350.14 g/mol
Exact Mass349.93
IUPAC Name2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1csc(I)c1
InChIInChI=1S/C8H7IN4O2S/c1-4(8(14)15)13-7(10-11-12-13)5-2-6(9)16-3-5/h2-4H,1H3,(H,14,15)
InChIKeyOWPCLXLWSYNCQT-UHFFFAOYSA-N
XLogP1.65
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 51.65
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]propanoic acid?
The IUPAC name of 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid (CID 79690493) is 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1-c1csc(I)c1.
What is the InChIKey of 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is OWPCLXLWSYNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN4O2S/c1-4(8(14)15)13-7(10-11-12-13)5-2-6(9)16-3-5/h2-4H,1H3,(H,14,15).
What are the key properties of 2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid?
2-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 350.14 g/mol, XLogP of 1.65, 3 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]propanoic acid is sourced from PubChem (CID 79690493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).