2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one

C30H33NO3S — CID 54687994

IUPAC2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCc1ccc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h5-15,18,32H,16-17,19,31H2,1-4H3
InChIKeyOLYLQEBDRZPYQC-UHFFFAOYSA-N
MW487.67 g/mol
LogP7.21
Rot. Bonds6

About 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one

2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one (PubChem CID 54687994) has the molecular formula C30H33NO3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one
PubChem CID54687994
Molecular FormulaC30H33NO3S
Molecular Weight487.67 g/mol
Exact Mass487.22
IUPAC Name2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCc1ccc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h5-15,18,32H,16-17,19,31H2,1-4H3
InChIKeyOLYLQEBDRZPYQC-UHFFFAOYSA-N
XLogP7.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one (CID 54687994) is 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one is Cc1ccc(C(C)(C)C)c(SC2=C(O)CC(CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The InChIKey is OLYLQEBDRZPYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h5-15,18,32H,16-17,19,31H2,1-4H3.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one has a molecular weight of 487.67 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54687994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).