4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one

C23H20O3S2 — CID 54688112

IUPAC4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1Sc1cccs1
InChIInChI=1S/C23H20O3S2/c24-19-16-23(18-10-5-2-6-11-18,14-13-17-8-3-1-4-9-17)26-22(25)21(19)28-20-12-7-15-27-20/h1-12,15,24H,13-14,16H2
InChIKeyBFCGZCGDDLLPDI-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.09
Rot. Bonds6

About 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one

4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one (PubChem CID 54688112) has the molecular formula C23H20O3S2 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one
PubChem CID54688112
Molecular FormulaC23H20O3S2
Molecular Weight408.54 g/mol
Exact Mass408.09
IUPAC Name4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1Sc1cccs1
InChIInChI=1S/C23H20O3S2/c24-19-16-23(18-10-5-2-6-11-18,14-13-17-8-3-1-4-9-17)26-22(25)21(19)28-20-12-7-15-27-20/h1-12,15,24H,13-14,16H2
InChIKeyBFCGZCGDDLLPDI-UHFFFAOYSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one (CID 54688112) is 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one is O=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1Sc1cccs1.
What is the InChIKey of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one?
The InChIKey is BFCGZCGDDLLPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3S2/c24-19-16-23(18-10-5-2-6-11-18,14-13-17-8-3-1-4-9-17)26-22(25)21(19)28-20-12-7-15-27-20/h1-12,15,24H,13-14,16H2.
What are the key properties of 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one?
4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one has a molecular weight of 408.54 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-phenyl-2-(2-phenylethyl)-5-thiophen-2-ylsulfanyl-3H-pyran-6-one is sourced from PubChem (CID 54688112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).