2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid

C16H18N4O3S — CID 67906796

IUPAC2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid
SMILESCCCCOc1ccc2cc(-c3nnnn3C(C)C(=O)O)sc2c1
InChIInChI=1S/C16H18N4O3S/c1-3-4-7-23-12-6-5-11-8-14(24-13(11)9-12)15-17-18-19-20(15)10(2)16(21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyKEQJBJUYJCNCTF-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.38
Rot. Bonds7

About 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid

2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid (PubChem CID 67906796) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid
PubChem CID67906796
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid
SMILESCCCCOc1ccc2cc(-c3nnnn3C(C)C(=O)O)sc2c1
InChIInChI=1S/C16H18N4O3S/c1-3-4-7-23-12-6-5-11-8-14(24-13(11)9-12)15-17-18-19-20(15)10(2)16(21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyKEQJBJUYJCNCTF-UHFFFAOYSA-N
XLogP3.38
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid (CID 67906796) is 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid is CCCCOc1ccc2cc(-c3nnnn3C(C)C(=O)O)sc2c1.
What is the InChIKey of 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is KEQJBJUYJCNCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-3-4-7-23-12-6-5-11-8-14(24-13(11)9-12)15-17-18-19-20(15)10(2)16(21)22/h5-6,8-10H,3-4,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid?
2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 346.41 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-butoxy-1-benzothiophen-2-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 67906796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).