(5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate

C12H10O5S — CID 71658344

IUPAC(5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate
SMILESCOC1=CC(=O)c2sc(COC(C)=O)cc2C1=O
InChIInChI=1S/C12H10O5S/c1-6(13)17-5-7-3-8-11(15)10(16-2)4-9(14)12(8)18-7/h3-4H,5H2,1-2H3
InChIKeyGSYWQWDCSWGBBH-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.72
Rot. Bonds3

About (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate

(5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate (PubChem CID 71658344) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate
PubChem CID71658344
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name(5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate
SMILESCOC1=CC(=O)c2sc(COC(C)=O)cc2C1=O
InChIInChI=1S/C12H10O5S/c1-6(13)17-5-7-3-8-11(15)10(16-2)4-9(14)12(8)18-7/h3-4H,5H2,1-2H3
InChIKeyGSYWQWDCSWGBBH-UHFFFAOYSA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate?
The IUPAC name of (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate (CID 71658344) is (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate.
What is the SMILES notation for (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate?
The canonical SMILES for (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate is COC1=CC(=O)c2sc(COC(C)=O)cc2C1=O.
What is the InChIKey of (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate?
The InChIKey is GSYWQWDCSWGBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-6(13)17-5-7-3-8-11(15)10(16-2)4-9(14)12(8)18-7/h3-4H,5H2,1-2H3.
What are the key properties of (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate?
(5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate has a molecular weight of 266.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate is sourced from PubChem (CID 71658344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).