[4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate

C20H16O5S2 — CID 130412039

IUPAC[4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate
SMILESCC(=O)OC1CSc2ccc(OC3CSc4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C20H16O5S2/c1-11(21)24-15-9-27-18-7-6-12(8-14(18)20(15)23)25-16-10-26-17-5-3-2-4-13(17)19(16)22/h2-8,15-16H,9-10H2,1H3
InChIKeyHGDWEARKXSALJM-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.64
Rot. Bonds3

About [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate

[4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate (PubChem CID 130412039) has the molecular formula C20H16O5S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate.

Molecular Properties

Compound Name[4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate
PubChem CID130412039
Molecular FormulaC20H16O5S2
Molecular Weight400.48 g/mol
Exact Mass400.04
IUPAC Name[4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate
SMILESCC(=O)OC1CSc2ccc(OC3CSc4ccccc4C3=O)cc2C1=O
InChIInChI=1S/C20H16O5S2/c1-11(21)24-15-9-27-18-7-6-12(8-14(18)20(15)23)25-16-10-26-17-5-3-2-4-13(17)19(16)22/h2-8,15-16H,9-10H2,1H3
InChIKeyHGDWEARKXSALJM-UHFFFAOYSA-N
XLogP3.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate?
The IUPAC name of [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate (CID 130412039) is [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate.
What is the SMILES notation for [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate?
The canonical SMILES for [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate is CC(=O)OC1CSc2ccc(OC3CSc4ccccc4C3=O)cc2C1=O.
What is the InChIKey of [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate?
The InChIKey is HGDWEARKXSALJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5S2/c1-11(21)24-15-9-27-18-7-6-12(8-14(18)20(15)23)25-16-10-26-17-5-3-2-4-13(17)19(16)22/h2-8,15-16H,9-10H2,1H3.
What are the key properties of [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate?
[4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate has a molecular weight of 400.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-[(4-oxo-2,3-dihydrothiochromen-3-yl)oxy]-2,3-dihydrothiochromen-3-yl] acetate is sourced from PubChem (CID 130412039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).