5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

C27H22O3S2 — CID 54688110

IUPAC5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1Sc1cc2ccccc2s1
InChIInChI=1S/C27H22O3S2/c28-22-18-27(21-12-5-2-6-13-21,16-15-19-9-3-1-4-10-19)30-26(29)25(22)32-24-17-20-11-7-8-14-23(20)31-24/h1-14,17,28H,15-16,18H2
InChIKeyXCXIRUOFHPOGGT-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.24
Rot. Bonds6

About 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54688110) has the molecular formula C27H22O3S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54688110
Molecular FormulaC27H22O3S2
Molecular Weight458.60 g/mol
Exact Mass458.10
IUPAC Name5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESO=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1Sc1cc2ccccc2s1
InChIInChI=1S/C27H22O3S2/c28-22-18-27(21-12-5-2-6-13-21,16-15-19-9-3-1-4-10-19)30-26(29)25(22)32-24-17-20-11-7-8-14-23(20)31-24/h1-14,17,28H,15-16,18H2
InChIKeyXCXIRUOFHPOGGT-UHFFFAOYSA-N
XLogP7.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54688110) is 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is O=C1OC(CCc2ccccc2)(c2ccccc2)CC(O)=C1Sc1cc2ccccc2s1.
What is the InChIKey of 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is XCXIRUOFHPOGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O3S2/c28-22-18-27(21-12-5-2-6-13-21,16-15-19-9-3-1-4-10-19)30-26(29)25(22)32-24-17-20-11-7-8-14-23(20)31-24/h1-14,17,28H,15-16,18H2.
What are the key properties of 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 458.60 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-ylsulfanyl)-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54688110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).