S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate

C22H21NO2S2 — CID 143157673

IUPACS-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(SNCCc2cccc3ccccc23)c1
InChIInChI=1S/C22H21NO2S2/c1-16(24)26-15-22(25)19-9-5-10-20(14-19)27-23-13-12-18-8-4-7-17-6-2-3-11-21(17)18/h2-11,14,23H,12-13,15H2,1H3
InChIKeyQLAGCFBRMVSLQU-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.14
Rot. Bonds8

About S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate

S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate (PubChem CID 143157673) has the molecular formula C22H21NO2S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate
PubChem CID143157673
Molecular FormulaC22H21NO2S2
Molecular Weight395.55 g/mol
Exact Mass395.10
IUPAC NameS-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1cccc(SNCCc2cccc3ccccc23)c1
InChIInChI=1S/C22H21NO2S2/c1-16(24)26-15-22(25)19-9-5-10-20(14-19)27-23-13-12-18-8-4-7-17-6-2-3-11-21(17)18/h2-11,14,23H,12-13,15H2,1H3
InChIKeyQLAGCFBRMVSLQU-UHFFFAOYSA-N
XLogP5.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[3-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
CID 11553688
S-[2-[4-(2-naphthalen-1-ylethylsulfamoyl)phenyl]-2-oxoethyl] ethanethioate
CID 11597106
S-[2-oxo-2-[3-(4-phenylanilino)sulfanylphenyl]ethyl] ethanethioate
CID 143157732
S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663
acetic acid;1-(2-bromoethyl)naphthalene
CID 174648093
S-[2-[4-[2-(5-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]sulfanylphenyl]-2-oxoethyl] ethanethioate
CID 143157639
2-amino-N-(2-naphthalen-1-ylethyl)acetamide
CID 115151700
2-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115140997
1-naphthalen-1-ylpentane-2,4-dione
CID 54264117
2-hydroxy-2-methyl-N-(2-naphthalen-1-ylethyl)propanamide
CID 115178963
3-iodo-N-(3-naphthalen-1-ylpropyl)benzamide
CID 100514262
3-amino-N-(2-naphthalen-1-ylethyl)butanamide
CID 115154377

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate (CID 143157673) is S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1cccc(SNCCc2cccc3ccccc23)c1.
What is the InChIKey of S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate?
The InChIKey is QLAGCFBRMVSLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S2/c1-16(24)26-15-22(25)19-9-5-10-20(14-19)27-23-13-12-18-8-4-7-17-6-2-3-11-21(17)18/h2-11,14,23H,12-13,15H2,1H3.
What are the key properties of S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate?
S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate has a molecular weight of 395.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-(2-naphthalen-1-ylethylamino)sulfanylphenyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 143157673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).