3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione

C28H37NO4S — CID 91931114

IUPAC3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C28H37NO4S/c1-17(2)15-28(12-11-19-7-9-20(30)10-8-19)16-23(31)25(26(32)33-28)34-24-13-18(3)22(29)14-21(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
InChIKeyYNSAMZXMFYKDOW-UHFFFAOYSA-N
MW483.67 g/mol
LogP5.97
Rot. Bonds7

About 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione

3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione (PubChem CID 91931114) has the molecular formula C28H37NO4S and a molecular weight of 483.67 g/mol. Its IUPAC name is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione
PubChem CID91931114
Molecular FormulaC28H37NO4S
Molecular Weight483.67 g/mol
Exact Mass483.24
IUPAC Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C28H37NO4S/c1-17(2)15-28(12-11-19-7-9-20(30)10-8-19)16-23(31)25(26(32)33-28)34-24-13-18(3)22(29)14-21(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3
InChIKeyYNSAMZXMFYKDOW-UHFFFAOYSA-N
XLogP5.97
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-3H-pyran-6-one
CID 54688055
3-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-pentyloxane-2,4-dione
CID 91895585
(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
CID 100971234
3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopropyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
CID 91895575
6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
CID 54301621
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydropyran-6-one
CID 142827945
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-(2-methylpropyl)-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
CID 54688484
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-[2-[2-(hydroxymethyl)thiophen-3-yl]ethyl]-6-propan-2-yloxane-2,4-dione
CID 54044684
3-[2-tert-butyl-4-(hydroxymethyl)-6-methylphenyl]sulfanyl-6-pentyl-6-(2-thiophen-2-ylethyl)oxane-2,4-dione
CID 90713902
[5-tert-butyl-4-[6-cyclopentyl-6-[2-(3-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl] N-ethylsulfamate
CID 91572724
ethyl 2-[5-tert-butyl-4-[[4-hydroxy-2,2-bis[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenoxy]acetate
CID 70253780
N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide
CID 91610694

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione?
The IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione (CID 91931114) is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione.
What is the SMILES notation for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione?
The canonical SMILES for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(CC(C)C)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione?
The InChIKey is YNSAMZXMFYKDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4S/c1-17(2)15-28(12-11-19-7-9-20(30)10-8-19)16-23(31)25(26(32)33-28)34-24-13-18(3)22(29)14-21(24)27(4,5)6/h7-10,13-14,17,25,30H,11-12,15-16,29H2,1-6H3.
What are the key properties of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione?
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione has a molecular weight of 483.67 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-hydroxyphenyl)ethyl]-6-(2-methylpropyl)oxane-2,4-dione is sourced from PubChem (CID 91931114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).