5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione

C28H37NO4S — CID 57074526

IUPAC5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)OC(C(C)C)C(CCc3ccc(N)cc3)C2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C28H37NO4S/c1-16(2)25-21(12-9-18-7-10-20(29)11-8-18)24(31)26(27(32)33-25)34-23-13-17(3)19(15-30)14-22(23)28(4,5)6/h7-8,10-11,13-14,16,21,25-26,30H,9,12,15,29H2,1-6H3
InChIKeyZDLMUZUZKSMUNR-UHFFFAOYSA-N
MW483.67 g/mol
LogP5.23
Rot. Bonds7

About 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione

5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione (PubChem CID 57074526) has the molecular formula C28H37NO4S and a molecular weight of 483.67 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
PubChem CID57074526
Molecular FormulaC28H37NO4S
Molecular Weight483.67 g/mol
Exact Mass483.24
IUPAC Name5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)OC(C(C)C)C(CCc3ccc(N)cc3)C2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C28H37NO4S/c1-16(2)25-21(12-9-18-7-10-20(29)11-8-18)24(31)26(27(32)33-25)34-23-13-17(3)19(15-30)14-22(23)28(4,5)6/h7-8,10-11,13-14,16,21,25-26,30H,9,12,15,29H2,1-6H3
InChIKeyZDLMUZUZKSMUNR-UHFFFAOYSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione (CID 57074526) is 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)OC(C(C)C)C(CCc3ccc(N)cc3)C2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The InChIKey is ZDLMUZUZKSMUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4S/c1-16(2)25-21(12-9-18-7-10-20(29)11-8-18)24(31)26(27(32)33-25)34-23-13-17(3)19(15-30)14-22(23)28(4,5)6/h7-8,10-11,13-14,16,21,25-26,30H,9,12,15,29H2,1-6H3.
What are the key properties of 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione has a molecular weight of 483.67 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenyl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 57074526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).