5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one

C24H23NO3S — CID 54721637

IUPAC5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one
SMILESO=C1OC(CCc2ccc[nH]2)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C24H23NO3S/c26-21-16-24(19-10-5-2-6-11-19,14-13-20-12-7-15-25-20)28-23(27)22(21)29-17-18-8-3-1-4-9-18/h1-12,15,25-26H,13-14,16-17H2
InChIKeySIVZXIDVWNXLEB-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.49
Rot. Bonds7

About 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one

5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one (PubChem CID 54721637) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one.

Molecular Properties

Compound Name5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one
PubChem CID54721637
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one
SMILESO=C1OC(CCc2ccc[nH]2)(c2ccccc2)CC(O)=C1SCc1ccccc1
InChIInChI=1S/C24H23NO3S/c26-21-16-24(19-10-5-2-6-11-19,14-13-20-12-7-15-25-20)28-23(27)22(21)29-17-18-8-3-1-4-9-18/h1-12,15,25-26H,13-14,16-17H2
InChIKeySIVZXIDVWNXLEB-UHFFFAOYSA-N
XLogP5.49
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one?
The IUPAC name of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one (CID 54721637) is 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one.
What is the SMILES notation for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one?
The canonical SMILES for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one is O=C1OC(CCc2ccc[nH]2)(c2ccccc2)CC(O)=C1SCc1ccccc1.
What is the InChIKey of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one?
The InChIKey is SIVZXIDVWNXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c26-21-16-24(19-10-5-2-6-11-19,14-13-20-12-7-15-25-20)28-23(27)22(21)29-17-18-8-3-1-4-9-18/h1-12,15,25-26H,13-14,16-17H2.
What are the key properties of 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one?
5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one has a molecular weight of 405.52 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-4-hydroxy-2-phenyl-2-[2-(1H-pyrrol-2-yl)ethyl]-3H-pyran-6-one is sourced from PubChem (CID 54721637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).