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

C14H12F2O5S — CID 134392023

IUPAC4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC(F)F
InChIInChI=1S/C14H12F2O5S/c1-20-9-4-7-5-12(8(17)2-3-13(18)19)22-11(7)6-10(9)21-14(15)16/h4-6,14H,2-3H2,1H3,(H,18,19)
InChIKeyKNRJMJLHPILINX-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.56
Rot. Bonds7

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

4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 134392023) has the molecular formula C14H12F2O5S and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID134392023
Molecular FormulaC14H12F2O5S
Molecular Weight330.31 g/mol
Exact Mass330.04
IUPAC Name4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC(F)F
InChIInChI=1S/C14H12F2O5S/c1-20-9-4-7-5-12(8(17)2-3-13(18)19)22-11(7)6-10(9)21-14(15)16/h4-6,14H,2-3H2,1H3,(H,18,19)
InChIKeyKNRJMJLHPILINX-UHFFFAOYSA-N
XLogP3.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 134392023) is 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC(F)F.
What is the InChIKey of 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is KNRJMJLHPILINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O5S/c1-20-9-4-7-5-12(8(17)2-3-13(18)19)22-11(7)6-10(9)21-14(15)16/h4-6,14H,2-3H2,1H3,(H,18,19).
What are the key properties of 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 330.31 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 134392023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).