[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate

C19H19NO6S — CID 7753577

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1ccccc1SC
InChIInChI=1S/C19H19NO6S/c1-24-16-9-13(10-21)7-8-15(16)25-12-19(23)26-11-18(22)20-14-5-3-4-6-17(14)27-2/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyIZBRUZLYIICAIU-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.79
Rot. Bonds9

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 7753577) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID7753577
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1ccccc1SC
InChIInChI=1S/C19H19NO6S/c1-24-16-9-13(10-21)7-8-15(16)25-12-19(23)26-11-18(22)20-14-5-3-4-6-17(14)27-2/h3-10H,11-12H2,1-2H3,(H,20,22)
InChIKeyIZBRUZLYIICAIU-UHFFFAOYSA-N
XLogP2.79
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753461
ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7753578
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609898
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907923
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907900
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753574
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
N-(5-formyl-2-methoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 94762984
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701050
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753439

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 7753577) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)OCC(=O)Nc1ccccc1SC.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is IZBRUZLYIICAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-24-16-9-13(10-21)7-8-15(16)25-12-19(23)26-11-18(22)20-14-5-3-4-6-17(14)27-2/h3-10H,11-12H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 389.43 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 7753577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).