3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione

C29H36FNO3S — CID 54207459

About 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione

3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54207459) has the molecular formula C29H36FNO3S and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
• PubChem CID: 54207459
• Molecular Formula: C29H36FNO3S
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.24
• IUPAC Name: 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
• SMILES: CC(C)C1(CCc2ccc(F)cc2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCCC3)C(=O)O1
• InChI: InChI=1S/C29H36FNO3S/c1-18(2)29(13-12-19-8-10-21(30)11-9-19)17-24(32)26(27(33)34-29)35-25-15-20-7-6-14-31-23(20)16-22(25)28(3,4)5/h8-11,15-16,18,26,31H,6-7,12-14,17H2,1-5H3
• InChIKey: PTNJDCYDTVPPTA-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?

The IUPAC name of 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 54207459) is 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

What is the SMILES notation for 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?

The canonical SMILES for 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)C1(CCc2ccc(F)cc2)CC(=O)C(Sc2cc3c(cc2C(C)(C)C)NCCC3)C(=O)O1.

What is the InChIKey of 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?

The InChIKey is PTNJDCYDTVPPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO3S/c1-18(2)29(13-12-19-8-10-21(30)11-9-19)17-24(32)26(27(33)34-29)35-25-15-20-7-6-14-31-23(20)16-22(25)28(3,4)5/h8-11,15-16,18,26,31H,6-7,12-14,17H2,1-5H3.

What are the key properties of 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?

3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 497.68 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-tert-butyl-1,2,3,4-tetrahydroquinolin-6-yl)sulfanyl]-6-[2-(4-fluorophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54207459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).