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

C24H32ClNO3S — CID 134399809

IUPACethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc(N(C)CC)c(S)c1-c1ccc(Cl)cc1
InChIInChI=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
InChIKeyVOQWCLWHZAYPOE-NRFANRHFSA-N
MW450.04 g/mol
LogP6.48
Rot. Bonds7

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 Nameethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID134399809
Molecular FormulaC24H32ClNO3S
Molecular Weight450.04 g/mol
Exact Mass449.18
IUPAC Nameethyl (2S)-2-[2-(4-chlorophenyl)-4-[ethyl(methyl)amino]-6-methyl-3-sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc(N(C)CC)c(S)c1-c1ccc(Cl)cc1
InChIInChI=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
InChIKeyVOQWCLWHZAYPOE-NRFANRHFSA-N
XLogP6.48
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.04
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).