4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C15H15FO4S — CID 134392006

IUPAC4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1CCF
InChIInChI=1S/C15H15FO4S/c1-20-12-6-10-8-14(11(17)2-3-15(18)19)21-13(10)7-9(12)4-5-16/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyJWTUCFZSNMJNHP-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.47
Rot. Bonds7

About 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 134392006) has the molecular formula C15H15FO4S and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID134392006
Molecular FormulaC15H15FO4S
Molecular Weight310.35 g/mol
Exact Mass310.07
IUPAC Name4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1CCF
InChIInChI=1S/C15H15FO4S/c1-20-12-6-10-8-14(11(17)2-3-15(18)19)21-13(10)7-9(12)4-5-16/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyJWTUCFZSNMJNHP-UHFFFAOYSA-N
XLogP3.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 134392006) is 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2cc(C(=O)CCC(=O)O)sc2cc1CCF.
What is the InChIKey of 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is JWTUCFZSNMJNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO4S/c1-20-12-6-10-8-14(11(17)2-3-15(18)19)21-13(10)7-9(12)4-5-16/h6-8H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-fluoroethyl)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 134392006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).