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

C26H35NO4S2 — CID 57269829

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

5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione (PubChem CID 57269829) has the molecular formula C26H35NO4S2 and a molecular weight of 489.70 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
• PubChem CID: 57269829
• Molecular Formula: C26H35NO4S2
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.20
• IUPAC Name: 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione
• SMILES: Cc1sc(SC2C(=O)OC(C(C)C)C(CCc3ccc(N)cc3)C2=O)c(C(C)(C)C)c1CO
• InChI: InChI=1S/C26H35NO4S2/c1-14(2)22-18(12-9-16-7-10-17(27)11-8-16)21(29)23(24(30)31-22)33-25-20(26(4,5)6)19(13-28)15(3)32-25/h7-8,10-11,14,18,22-23,28H,9,12-13,27H2,1-6H3
• InChIKey: COICRHNERBVFDY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione?

The IUPAC name of 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione (CID 57269829) is 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione.

What is the SMILES notation for 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione?

The canonical SMILES for 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione is Cc1sc(SC2C(=O)OC(C(C)C)C(CCc3ccc(N)cc3)C2=O)c(C(C)(C)C)c1CO.

What is the InChIKey of 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione?

The InChIKey is COICRHNERBVFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S2/c1-14(2)22-18(12-9-16-7-10-17(27)11-8-16)21(29)23(24(30)31-22)33-25-20(26(4,5)6)19(13-28)15(3)32-25/h7-8,10-11,14,18,22-23,28H,9,12-13,27H2,1-6H3.

What are the key properties of 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione?

5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione has a molecular weight of 489.70 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-aminophenyl)ethyl]-3-[3-tert-butyl-4-(hydroxymethyl)-5-methylthiophen-2-yl]sulfanyl-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 57269829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).