3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid

C14H16O3S — CID 117415569

IUPAC3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid
SMILESCOc1c(C(C)(C)CC(=O)O)ccc2sccc12
InChIInChI=1S/C14H16O3S/c1-14(2,8-12(15)16)10-4-5-11-9(6-7-18-11)13(10)17-3/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyGUSYQCXBZMYQJZ-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.66
Rot. Bonds4

About 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid

3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid (PubChem CID 117415569) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid
PubChem CID117415569
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid
SMILESCOc1c(C(C)(C)CC(=O)O)ccc2sccc12
InChIInChI=1S/C14H16O3S/c1-14(2,8-12(15)16)10-4-5-11-9(6-7-18-11)13(10)17-3/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyGUSYQCXBZMYQJZ-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid (CID 117415569) is 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid is COc1c(C(C)(C)CC(=O)O)ccc2sccc12.
What is the InChIKey of 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid?
The InChIKey is GUSYQCXBZMYQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-14(2,8-12(15)16)10-4-5-11-9(6-7-18-11)13(10)17-3/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid?
3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid has a molecular weight of 264.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1-benzothiophen-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117415569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).