4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid

C14H16O4S — CID 151417436

IUPAC4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid
SMILESCOc1cc2cc(CCCC(=O)O)sc2cc1OC
InChIInChI=1S/C14H16O4S/c1-17-11-7-9-6-10(4-3-5-14(15)16)19-13(9)8-12(11)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyOZUXJPFGKNUMJY-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.33
Rot. Bonds6

About 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid

4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid (PubChem CID 151417436) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid
PubChem CID151417436
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid
SMILESCOc1cc2cc(CCCC(=O)O)sc2cc1OC
InChIInChI=1S/C14H16O4S/c1-17-11-7-9-6-10(4-3-5-14(15)16)19-13(9)8-12(11)18-2/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyOZUXJPFGKNUMJY-UHFFFAOYSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid?
The IUPAC name of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid (CID 151417436) is 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid.
What is the SMILES notation for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid?
The canonical SMILES for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid is COc1cc2cc(CCCC(=O)O)sc2cc1OC.
What is the InChIKey of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid?
The InChIKey is OZUXJPFGKNUMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-17-11-7-9-6-10(4-3-5-14(15)16)19-13(9)8-12(11)18-2/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid?
4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid has a molecular weight of 280.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-1-benzothiophen-2-yl)butanoic acid is sourced from PubChem (CID 151417436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).