5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid

C21H30O2S — CID 69130078

IUPAC5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid
SMILESCCCCCCCCCCCc1sc(C(=O)O)c2ccc(C)cc12
InChIInChI=1S/C21H30O2S/c1-3-4-5-6-7-8-9-10-11-12-19-18-15-16(2)13-14-17(18)20(24-19)21(22)23/h13-15H,3-12H2,1-2H3,(H,22,23)
InChIKeyZARDVPCVCFGWCN-UHFFFAOYSA-N
MW346.54 g/mol
LogP6.98
Rot. Bonds11

About 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid

5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid (PubChem CID 69130078) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid
PubChem CID69130078
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid
SMILESCCCCCCCCCCCc1sc(C(=O)O)c2ccc(C)cc12
InChIInChI=1S/C21H30O2S/c1-3-4-5-6-7-8-9-10-11-12-19-18-15-16(2)13-14-17(18)20(24-19)21(22)23/h13-15H,3-12H2,1-2H3,(H,22,23)
InChIKeyZARDVPCVCFGWCN-UHFFFAOYSA-N
XLogP6.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid?
The IUPAC name of 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid (CID 69130078) is 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid.
What is the SMILES notation for 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid?
The canonical SMILES for 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid is CCCCCCCCCCCc1sc(C(=O)O)c2ccc(C)cc12.
What is the InChIKey of 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid?
The InChIKey is ZARDVPCVCFGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2S/c1-3-4-5-6-7-8-9-10-11-12-19-18-15-16(2)13-14-17(18)20(24-19)21(22)23/h13-15H,3-12H2,1-2H3,(H,22,23).
What are the key properties of 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid?
5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid has a molecular weight of 346.54 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-undecyl-2-benzothiophene-1-carboxylic acid is sourced from PubChem (CID 69130078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).