5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

C29H26O3S2 — CID 54688108

IUPAC5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCCc1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12
InChIInChI=1S/C29H26O3S2/c1-2-22-23-15-9-10-16-25(23)33-28(22)34-26-24(30)19-29(32-27(26)31,21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16,30H,2,17-19H2,1H3
InChIKeyUGWYLQGAPGFOBT-UHFFFAOYSA-N
MW486.66 g/mol
LogP7.80
Rot. Bonds7

About 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one

5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54688108) has the molecular formula C29H26O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54688108
Molecular FormulaC29H26O3S2
Molecular Weight486.66 g/mol
Exact Mass486.13
IUPAC Name5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCCc1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12
InChIInChI=1S/C29H26O3S2/c1-2-22-23-15-9-10-16-25(23)33-28(22)34-26-24(30)19-29(32-27(26)31,21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16,30H,2,17-19H2,1H3
InChIKeyUGWYLQGAPGFOBT-UHFFFAOYSA-N
XLogP7.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54688108) is 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is CCc1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12.
What is the InChIKey of 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is UGWYLQGAPGFOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O3S2/c1-2-22-23-15-9-10-16-25(23)33-28(22)34-26-24(30)19-29(32-27(26)31,21-13-7-4-8-14-21)18-17-20-11-5-3-6-12-20/h3-16,30H,2,17-19H2,1H3.
What are the key properties of 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 486.66 g/mol, XLogP of 7.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54688108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).