5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one

C27H35NO3S — CID 54688058

IUPAC5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C27H35NO3S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,29H,12-13,16,28H2,1-6H3
InChIKeyLUNWEOAIGOTBED-UHFFFAOYSA-N
MW453.65 g/mol
LogP6.71
Rot. Bonds6

About 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one (PubChem CID 54688058) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one
PubChem CID54688058
Molecular FormulaC27H35NO3S
Molecular Weight453.65 g/mol
Exact Mass453.23
IUPAC Name5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one
SMILESCc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C27H35NO3S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,29H,12-13,16,28H2,1-6H3
InChIKeyLUNWEOAIGOTBED-UHFFFAOYSA-N
XLogP6.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one (CID 54688058) is 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one is Cc1cc(SC2=C(O)CC(CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is LUNWEOAIGOTBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,29H,12-13,16,28H2,1-6H3.
What are the key properties of 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one?
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 453.65 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 54688058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).