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

C29H37NO4S — CID 54432116

IUPAC3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,26,31H,5-8,13-14,17,30H2,1-4H3
InChIKeyWIEUKGWEKYOPFD-UHFFFAOYSA-N
MW495.69 g/mol
LogP6.12
Rot. Bonds6

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

3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (PubChem CID 54432116) has the molecular formula C29H37NO4S and a molecular weight of 495.69 g/mol. Its IUPAC name is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
PubChem CID54432116
Molecular FormulaC29H37NO4S
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,26,31H,5-8,13-14,17,30H2,1-4H3
InChIKeyWIEUKGWEKYOPFD-UHFFFAOYSA-N
XLogP6.12
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 56.12
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione (CID 54432116) is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(O)cc3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
The InChIKey is WIEUKGWEKYOPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,26,31H,5-8,13-14,17,30H2,1-4H3.
What are the key properties of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione?
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione has a molecular weight of 495.69 g/mol, XLogP of 6.12, 6 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-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 54432116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).