ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C24H32ClNO3S — CID 134399809

About ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134399809) has the molecular formula C24H32ClNO3S and a molecular weight of 450.04 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 134399809
• Molecular Formula: C24H32ClNO3S
• Molecular Weight: 450.04 g/mol
• Exact Mass: 449.18
• IUPAC Name: ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc(N(C)CC)c(S)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C24H32ClNO3S/c1-8-26(7)18-14-15(3)19(21(23(27)28-9-2)29-24(4,5)6)20(22(18)30)16-10-12-17(25)13-11-16/h10-14,21,30H,8-9H2,1-7H3/t21-/m0/s1
• InChIKey: VOQWCLWHZAYPOE-NRFANRHFSA-N
• XLogP: 6.48
• TPSA: 38.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.04
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134399809) is ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc(N(C)CC)c(S)c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is VOQWCLWHZAYPOE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32ClNO3S/c1-8-26(7)18-14-15(3)19(21(23(27)28-9-2)29-24(4,5)6)20(22(18)30)16-10-12-17(25)13-11-16/h10-14,21,30H,8-9H2,1-7H3/t21-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 450.04 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134399809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).