4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid

C13H14N4O2S — CID 79213272

IUPAC4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1C1CSc2ccccc21
InChIInChI=1S/C13H14N4O2S/c18-12(19)6-3-7-17-13(14-15-16-17)10-8-20-11-5-2-1-4-9(10)11/h1-2,4-5,10H,3,6-8H2,(H,18,19)
InChIKeyNGKBYDOHJBTLCN-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.78
Rot. Bonds5

About 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid

4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid (PubChem CID 79213272) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid
PubChem CID79213272
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nnnc1C1CSc2ccccc21
InChIInChI=1S/C13H14N4O2S/c18-12(19)6-3-7-17-13(14-15-16-17)10-8-20-11-5-2-1-4-9(10)11/h1-2,4-5,10H,3,6-8H2,(H,18,19)
InChIKeyNGKBYDOHJBTLCN-UHFFFAOYSA-N
XLogP1.78
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid (CID 79213272) is 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid is O=C(O)CCCn1nnnc1C1CSc2ccccc21.
What is the InChIKey of 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is NGKBYDOHJBTLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-12(19)6-3-7-17-13(14-15-16-17)10-8-20-11-5-2-1-4-9(10)11/h1-2,4-5,10H,3,6-8H2,(H,18,19).
What are the key properties of 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid?
4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 290.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1-benzothiophen-3-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 79213272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).