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

C28H24O3S2 — CID 54688109

IUPAC4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12
InChIInChI=1S/C28H24O3S2/c1-19-22-14-8-9-15-24(22)32-27(19)33-25-23(29)18-28(31-26(25)30,21-12-6-3-7-13-21)17-16-20-10-4-2-5-11-20/h2-15,29H,16-18H2,1H3
InChIKeySDUFCYIUMYCXSZ-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.55
Rot. Bonds6

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

4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (PubChem CID 54688109) has the molecular formula C28H24O3S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
PubChem CID54688109
Molecular FormulaC28H24O3S2
Molecular Weight472.63 g/mol
Exact Mass472.12
IUPAC Name4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
SMILESCc1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12
InChIInChI=1S/C28H24O3S2/c1-19-22-14-8-9-15-24(22)32-27(19)33-25-23(29)18-28(31-26(25)30,21-12-6-3-7-13-21)17-16-20-10-4-2-5-11-20/h2-15,29H,16-18H2,1H3
InChIKeySDUFCYIUMYCXSZ-UHFFFAOYSA-N
XLogP7.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one (CID 54688109) is 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is Cc1c(SC2=C(O)CC(CCc3ccccc3)(c3ccccc3)OC2=O)sc2ccccc12.
What is the InChIKey of 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
The InChIKey is SDUFCYIUMYCXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O3S2/c1-19-22-14-8-9-15-24(22)32-27(19)33-25-23(29)18-28(31-26(25)30,21-12-6-3-7-13-21)17-16-20-10-4-2-5-11-20/h2-15,29H,16-18H2,1H3.
What are the key properties of 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one?
4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one has a molecular weight of 472.63 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(3-methyl-1-benzothiophen-2-yl)sulfanyl]-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one is sourced from PubChem (CID 54688109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).