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

C31H30O3S2 — CID 54688105

IUPAC5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCC(C)(C)c1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12
InChIInChI=1S/C31H30O3S2/c1-30(2,3)26-23-16-10-11-17-25(23)35-29(26)36-27-24(32)20-31(34-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,32H,18-20H2,1-3H3
InChIKeyJLRXBJDMUOVOQW-UHFFFAOYSA-N
MW514.71 g/mol
LogP8.54
Rot. Bonds6

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

5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54688105) has the molecular formula C31H30O3S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54688105
Molecular FormulaC31H30O3S2
Molecular Weight514.71 g/mol
Exact Mass514.16
IUPAC Name5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCC(C)(C)c1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12
InChIInChI=1S/C31H30O3S2/c1-30(2,3)26-23-16-10-11-17-25(23)35-29(26)36-27-24(32)20-31(34-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,32H,18-20H2,1-3H3
InChIKeyJLRXBJDMUOVOQW-UHFFFAOYSA-N
XLogP8.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54688105) is 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is CC(C)(C)c1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12.
What is the InChIKey of 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is JLRXBJDMUOVOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O3S2/c1-30(2,3)26-23-16-10-11-17-25(23)35-29(26)36-27-24(32)20-31(34-28(27)33,22-14-8-5-9-15-22)19-18-21-12-6-4-7-13-21/h4-17,32H,18-20H2,1-3H3.
What are the key properties of 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 514.71 g/mol, XLogP of 8.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54688105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).