3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid

C11H13IN4O2S — CID 81070349

IUPAC3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1-c1csc(I)c1
InChIInChI=1S/C11H13IN4O2S/c1-2-7(3-10(17)18)5-16-11(13-14-15-16)8-4-9(12)19-6-8/h4,6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyDSBZZNRKWSKYJD-UHFFFAOYSA-N
MW392.22 g/mol
LogP2.51
Rot. Bonds6

About 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid

3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid (PubChem CID 81070349) has the molecular formula C11H13IN4O2S and a molecular weight of 392.22 g/mol. Its IUPAC name is 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid
PubChem CID81070349
Molecular FormulaC11H13IN4O2S
Molecular Weight392.22 g/mol
Exact Mass391.98
IUPAC Name3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1nnnc1-c1csc(I)c1
InChIInChI=1S/C11H13IN4O2S/c1-2-7(3-10(17)18)5-16-11(13-14-15-16)8-4-9(12)19-6-8/h4,6-7H,2-3,5H2,1H3,(H,17,18)
InChIKeyDSBZZNRKWSKYJD-UHFFFAOYSA-N
XLogP2.51
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 52.51
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 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid (CID 81070349) is 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid is CCC(CC(=O)O)Cn1nnnc1-c1csc(I)c1.
What is the InChIKey of 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid?
The InChIKey is DSBZZNRKWSKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O2S/c1-2-7(3-10(17)18)5-16-11(13-14-15-16)8-4-9(12)19-6-8/h4,6-7H,2-3,5H2,1H3,(H,17,18).
What are the key properties of 3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid?
3-[[5-(5-iodothiophen-3-yl)tetrazol-1-yl]methyl]pentanoic acid has a molecular weight of 392.22 g/mol, XLogP of 2.51, 6 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]methyl]pentanoic acid is sourced from PubChem (CID 81070349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).