S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate

C29H36N2O3S — CID 87715973

About S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate

S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate (PubChem CID 87715973) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate.

Molecular Properties

• Compound Name: S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate
• PubChem CID: 87715973
• Molecular Formula: C29H36N2O3S
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.24
• IUPAC Name: S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate
• SMILES: CC(=O)SCc1ccc2nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1
• InChI: InChI=1S/C29H36N2O3S/c1-18(2)14-26-24(16-30-28(33)34-29(5,6)7)27(22-11-8-19(3)9-12-22)23-15-21(17-35-20(4)32)10-13-25(23)31-26/h8-13,15,18H,14,16-17H2,1-7H3,(H,30,33)
• InChIKey: JUSUEEPAHWNPRP-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate?

The IUPAC name of S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate (CID 87715973) is S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate.

What is the SMILES notation for S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate?

The canonical SMILES for S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate is CC(=O)SCc1ccc2nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1.

What is the InChIKey of S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate?

The InChIKey is JUSUEEPAHWNPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-18(2)14-26-24(16-30-28(33)34-29(5,6)7)27(22-11-8-19(3)9-12-22)23-15-21(17-35-20(4)32)10-13-25(23)31-26/h8-13,15,18H,14,16-17H2,1-7H3,(H,30,33).

What are the key properties of S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate?

S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate has a molecular weight of 492.69 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate is sourced from PubChem (CID 87715973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).