[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate

C19H21NO3S2 — CID 7630193

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCc1ccc(SCCNC(=O)COC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S2/c1-15-7-9-17(10-8-15)24-12-11-20-18(21)13-23-19(22)14-25-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,21)
InChIKeyQOANOWUASGBPBL-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.54
Rot. Bonds9

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 7630193) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID7630193
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCc1ccc(SCCNC(=O)COC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S2/c1-15-7-9-17(10-8-15)24-12-11-20-18(21)13-23-19(22)14-25-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,21)
InChIKeyQOANOWUASGBPBL-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7604294
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7629041
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 33195214
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7605261
1-[[2-(4-methylphenyl)sulfanylacetyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9095240
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7604285
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8868077
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 7995999
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 8860992

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate (CID 7630193) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate is Cc1ccc(SCCNC(=O)COC(=O)CSc2ccccc2)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is QOANOWUASGBPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-15-7-9-17(10-8-15)24-12-11-20-18(21)13-23-19(22)14-25-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,21).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 375.52 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 7630193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).