[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate

C20H23NO4S2 — CID 11926444

IUPAC[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H23NO4S2/c1-4-27(24)18-8-6-5-7-17(18)20(23)25-14-19(22)21(2)13-15-9-11-16(26-3)12-10-15/h5-12H,4,13-14H2,1-3H3/t27-/m1/s1
InChIKeyJOTSIERUUCCKLL-HHHXNRCGSA-N
MW405.54 g/mol
LogP3.35
Rot. Bonds8

About [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11926444) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11926444
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C20H23NO4S2/c1-4-27(24)18-8-6-5-7-17(18)20(23)25-14-19(22)21(2)13-15-9-11-16(26-3)12-10-15/h5-12H,4,13-14H2,1-3H3/t27-/m1/s1
InChIKeyJOTSIERUUCCKLL-HHHXNRCGSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644632
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11924478
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200721
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55402607
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11925010
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374904
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927563
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327365
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768987
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343215

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate (CID 11926444) is [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is JOTSIERUUCCKLL-HHHXNRCGSA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-4-27(24)18-8-6-5-7-17(18)20(23)25-14-19(22)21(2)13-15-9-11-16(26-3)12-10-15/h5-12H,4,13-14H2,1-3H3/t27-/m1/s1.
What are the key properties of [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 405.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11926444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).