[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate

C19H21NO5S — CID 7604433

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCSc2ccccc2)c1OC
InChIInChI=1S/C19H21NO5S/c1-23-16-10-6-9-15(18(16)24-2)19(22)25-13-17(21)20-11-12-26-14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyCSIFTPCZMRIAJB-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.77
Rot. Bonds9

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate (PubChem CID 7604433) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
PubChem CID7604433
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)NCCSc2ccccc2)c1OC
InChIInChI=1S/C19H21NO5S/c1-23-16-10-6-9-15(18(16)24-2)19(22)25-13-17(21)20-11-12-26-14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3,(H,20,21)
InChIKeyCSIFTPCZMRIAJB-UHFFFAOYSA-N
XLogP2.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203453
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528100
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
ethyl 2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzoate
CID 9371413
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
CID 38568099
[2-oxo-2-(2-phenylethylamino)ethyl] 2,3,4-trimethoxybenzoate
CID 7976840
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 9063293
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-benzylbenzoate
CID 7604677
2-[2-oxo-2-(2-phenylsulfanylethylamino)ethoxy]benzamide
CID 8529413
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate (CID 7604433) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)NCCSc2ccccc2)c1OC.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate?
The InChIKey is CSIFTPCZMRIAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-23-16-10-6-9-15(18(16)24-2)19(22)25-13-17(21)20-11-12-26-14-7-4-3-5-8-14/h3-10H,11-13H2,1-2H3,(H,20,21).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 7604433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).