3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one

C22H16O5S — CID 54012593

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one
SMILESO=C1OC(O)(c2ccccc2)C(Cc2ccsc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16O5S/c23-21-20(15-6-7-18-19(11-15)26-13-25-18)17(10-14-8-9-28-12-14)22(24,27-21)16-4-2-1-3-5-16/h1-9,11-12,24H,10,13H2
InChIKeyKTKFOBHDXOAYSA-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.88
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one (PubChem CID 54012593) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one
PubChem CID54012593
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one
SMILESO=C1OC(O)(c2ccccc2)C(Cc2ccsc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16O5S/c23-21-20(15-6-7-18-19(11-15)26-13-25-18)17(10-14-8-9-28-12-14)22(24,27-21)16-4-2-1-3-5-16/h1-9,11-12,24H,10,13H2
InChIKeyKTKFOBHDXOAYSA-UHFFFAOYSA-N
XLogP3.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PD-155080
CID 11742628
RO5101576
CID 25192022
2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(5-methyl-thiophen-2-yl)-2H-chromene-3-carboxylic acid
CID 9868379
3-(1,3-Benzodioxol-5-yl)-3-(2-hydroxyethylsulfanyl)-1-thiophen-2-ylpropan-1-one
CID 2998390
2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid
CID 779296
3-(1,3-Benzodioxol-5-yl)-4-benzyl-5-hydroxy-5-phenylfuran-2-one
CID 345351
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-4-(4-methoxy-benzyl)-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 9955200
3-Benzo[1,3]dioxol-5-yl-4-cyclopentylmethyl-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10597575
3-Benzo[1,3]dioxol-5-yl-4-benzyl-5-hydroxy-5-(4-methylsulfanyl-phenyl)-5H-furan-2-one
CID 10622616
3-Benzo[1,3]dioxol-5-yl-4-ethyl-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10665805
3-Benzo[1,3]dioxol-5-yl-4-benzo[1,3]dioxol-5-ylmethyl-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
CID 10671649
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(4-methylsulfanyl-benzyl)-5H-furan-2-one
CID 10695363

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one (CID 54012593) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one is O=C1OC(O)(c2ccccc2)C(Cc2ccsc2)=C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one?
The InChIKey is KTKFOBHDXOAYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c23-21-20(15-6-7-18-19(11-15)26-13-25-18)17(10-14-8-9-28-12-14)22(24,27-21)16-4-2-1-3-5-16/h1-9,11-12,24H,10,13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one has a molecular weight of 392.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-phenyl-4-(thiophen-3-ylmethyl)furan-2-one is sourced from PubChem (CID 54012593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).