3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

C13H11FN4O2S — CID 81106872

IUPAC3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1-c1cc2ccc(F)cc2s1)C(=O)O
InChIInChI=1S/C13H11FN4O2S/c1-7(13(19)20)6-18-12(15-16-17-18)11-4-8-2-3-9(14)5-10(8)21-11/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyLYDPOCDHDDKLHW-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.41
Rot. Bonds4

About 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 81106872) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID81106872
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Name3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1-c1cc2ccc(F)cc2s1)C(=O)O
InChIInChI=1S/C13H11FN4O2S/c1-7(13(19)20)6-18-12(15-16-17-18)11-4-8-2-3-9(14)5-10(8)21-11/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyLYDPOCDHDDKLHW-UHFFFAOYSA-N
XLogP2.41
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 81106872) is 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is CC(Cn1nnnc1-c1cc2ccc(F)cc2s1)C(=O)O.
What is the InChIKey of 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is LYDPOCDHDDKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c1-7(13(19)20)6-18-12(15-16-17-18)11-4-8-2-3-9(14)5-10(8)21-11/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 306.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 81106872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).