diethyl 2-(2-methylsulfanylanilino)propanedioate

C14H19NO4S — CID 15142020

IUPACdiethyl 2-(2-methylsulfanylanilino)propanedioate
SMILESCCOC(=O)C(Nc1ccccc1SC)C(=O)OCC
InChIInChI=1S/C14H19NO4S/c1-4-18-13(16)12(14(17)19-5-2)15-10-8-6-7-9-11(10)20-3/h6-9,12,15H,4-5H2,1-3H3
InChIKeyNOGYKRXOUDRJBC-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.32
Rot. Bonds7

About diethyl 2-(2-methylsulfanylanilino)propanedioate

diethyl 2-(2-methylsulfanylanilino)propanedioate (PubChem CID 15142020) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is diethyl 2-(2-methylsulfanylanilino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylsulfanylanilino)propanedioate
PubChem CID15142020
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namediethyl 2-(2-methylsulfanylanilino)propanedioate
SMILESCCOC(=O)C(Nc1ccccc1SC)C(=O)OCC
InChIInChI=1S/C14H19NO4S/c1-4-18-13(16)12(14(17)19-5-2)15-10-8-6-7-9-11(10)20-3/h6-9,12,15H,4-5H2,1-3H3
InChIKeyNOGYKRXOUDRJBC-UHFFFAOYSA-N
XLogP2.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylsulfanylanilino)-N-propylpropanamide
CID 113219250
ethyl 2-(2-chloroanilino)-3-methylbut-3-enoate
CID 114784506
2-(2-methylsulfanylanilino)hexanoic acid
CID 107645239
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
diethyl 2-propylpropanedioate;2-methylsulfanylphenol
CID 174285868
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
N-(2-methylsulfanylphenyl)hydroxylamine
CID 166768546
ethyl 2-[2-(2-ethoxy-1-methylsulfanyl-2-oxoethyl)anilino]propanoate
CID 91740541
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
4-amino-3-ethoxy-N-(2-methylsulfanylphenyl)butanamide
CID 114227332
diethyl 2-(2-methylsulfanylbenzenecarboximidoyl)propanedioate
CID 90954669
N-[diethoxyphosphoryl(phenyl)methyl]-2-methylsulfanylaniline
CID 102431976

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylsulfanylanilino)propanedioate?
The IUPAC name of diethyl 2-(2-methylsulfanylanilino)propanedioate (CID 15142020) is diethyl 2-(2-methylsulfanylanilino)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylsulfanylanilino)propanedioate?
The canonical SMILES for diethyl 2-(2-methylsulfanylanilino)propanedioate is CCOC(=O)C(Nc1ccccc1SC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylsulfanylanilino)propanedioate?
The InChIKey is NOGYKRXOUDRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-18-13(16)12(14(17)19-5-2)15-10-8-6-7-9-11(10)20-3/h6-9,12,15H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(2-methylsulfanylanilino)propanedioate?
diethyl 2-(2-methylsulfanylanilino)propanedioate has a molecular weight of 297.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylsulfanylanilino)propanedioate is sourced from PubChem (CID 15142020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).