diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate

C20H23NO4S — CID 12878946

IUPACdiethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-3-24-19(22)17(20(23)25-4-2)18(14-10-6-5-7-11-14)26-16-13-9-8-12-15(16)21/h5-13,17-18H,3-4,21H2,1-2H3
InChIKeyXPMZXXBEOSQBDO-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.84
Rot. Bonds8

About diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate

diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate (PubChem CID 12878946) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate
PubChem CID12878946
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namediethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Sc1ccccc1N)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-3-24-19(22)17(20(23)25-4-2)18(14-10-6-5-7-11-14)26-16-13-9-8-12-15(16)21/h5-13,17-18H,3-4,21H2,1-2H3
InChIKeyXPMZXXBEOSQBDO-UHFFFAOYSA-N
XLogP3.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate (CID 12878946) is diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Sc1ccccc1N)c1ccccc1.
What is the InChIKey of diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate?
The InChIKey is XPMZXXBEOSQBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-24-19(22)17(20(23)25-4-2)18(14-10-6-5-7-11-14)26-16-13-9-8-12-15(16)21/h5-13,17-18H,3-4,21H2,1-2H3.
What are the key properties of diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate?
diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate has a molecular weight of 373.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-aminophenyl)sulfanyl-phenylmethyl]propanedioate is sourced from PubChem (CID 12878946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).