4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid

C10H11IN4O2S — CID 81070337

IUPAC4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1-c1csc(I)c1
InChIInChI=1S/C10H11IN4O2S/c1-6(2-9(16)17)4-15-10(12-13-14-15)7-3-8(11)18-5-7/h3,5-6H,2,4H2,1H3,(H,16,17)
InChIKeyOPJWSKROFUENFI-UHFFFAOYSA-N
MW378.20 g/mol
LogP2.12
Rot. Bonds5

About 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid

4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid (PubChem CID 81070337) has the molecular formula C10H11IN4O2S and a molecular weight of 378.20 g/mol. Its IUPAC name is 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid
PubChem CID81070337
Molecular FormulaC10H11IN4O2S
Molecular Weight378.20 g/mol
Exact Mass377.96
IUPAC Name4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cn1nnnc1-c1csc(I)c1
InChIInChI=1S/C10H11IN4O2S/c1-6(2-9(16)17)4-15-10(12-13-14-15)7-3-8(11)18-5-7/h3,5-6H,2,4H2,1H3,(H,16,17)
InChIKeyOPJWSKROFUENFI-UHFFFAOYSA-N
XLogP2.12
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 52.12
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 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid (CID 81070337) is 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cn1nnnc1-c1csc(I)c1.
What is the InChIKey of 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is OPJWSKROFUENFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN4O2S/c1-6(2-9(16)17)4-15-10(12-13-14-15)7-3-8(11)18-5-7/h3,5-6H,2,4H2,1H3,(H,16,17).
What are the key properties of 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid?
4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 378.20 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 81070337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).