S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate

C21H21NO2S — CID 54190800

IUPACS-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate
SMILESCCSC(=O)CC(Nc1ccccc1O)c1cccc2ccccc12
InChIInChI=1S/C21H21NO2S/c1-2-25-21(24)14-19(22-18-12-5-6-13-20(18)23)17-11-7-9-15-8-3-4-10-16(15)17/h3-13,19,22-23H,2,14H2,1H3
InChIKeyPIJGBXVHDMFGGY-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.37
Rot. Bonds6

About S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate

S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate (PubChem CID 54190800) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate.

Molecular Properties

Compound NameS-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate
PubChem CID54190800
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC NameS-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate
SMILESCCSC(=O)CC(Nc1ccccc1O)c1cccc2ccccc12
InChIInChI=1S/C21H21NO2S/c1-2-25-21(24)14-19(22-18-12-5-6-13-20(18)23)17-11-7-9-15-8-3-4-10-16(15)17/h3-13,19,22-23H,2,14H2,1H3
InChIKeyPIJGBXVHDMFGGY-UHFFFAOYSA-N
XLogP5.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylanilino)-2-naphthalen-1-ylethanol
CID 61047528
1-[1,1,5,5-tetrakis(ethylsulfanyl)penta-1,4-dien-3-yl]naphthalene
CID 10646512
N-[(1R)-1-naphthalen-1-ylbutyl]acetamide
CID 101232635
2-ethylsulfanyl-N-methyl-1-naphthalen-1-ylethanamine
CID 64614644
N,N'-bis(2-hydroxy-1-naphthalen-1-ylethyl)oxamide
CID 23140892
3-[(3R)-3-[(8-aminonaphthalen-1-yl)amino]-3-(2-hydroxyphenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54693968
2-(2-hydroxyphenoxy)-N-(1-naphthalen-1-ylethyl)acetamide
CID 78777927
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
N-methyl-1-naphthalen-1-ylpentan-1-amine
CID 55103784
3,3-dimethyl-1-naphthalen-1-yl-N-propylbutan-1-amine
CID 63890250
methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate
CID 89115369
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930

Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate?
The IUPAC name of S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate (CID 54190800) is S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate.
What is the SMILES notation for S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate?
The canonical SMILES for S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate is CCSC(=O)CC(Nc1ccccc1O)c1cccc2ccccc12.
What is the InChIKey of S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate?
The InChIKey is PIJGBXVHDMFGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-2-25-21(24)14-19(22-18-12-5-6-13-20(18)23)17-11-7-9-15-8-3-4-10-16(15)17/h3-13,19,22-23H,2,14H2,1H3.
What are the key properties of S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate?
S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate has a molecular weight of 351.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-(2-hydroxyanilino)-3-naphthalen-1-ylpropanethioate is sourced from PubChem (CID 54190800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).