[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate

C18H17NO5S — CID 8609898

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)COc1ccccc1C=O
InChIInChI=1S/C18H17NO5S/c1-25-16-9-5-3-7-14(16)19-17(21)11-24-18(22)12-23-15-8-4-2-6-13(15)10-20/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyHTFBPDBNBONWKB-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.78
Rot. Bonds8

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate (PubChem CID 8609898) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
PubChem CID8609898
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)COc1ccccc1C=O
InChIInChI=1S/C18H17NO5S/c1-25-16-9-5-3-7-14(16)19-17(21)11-24-18(22)12-23-15-8-4-2-6-13(15)10-20/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyHTFBPDBNBONWKB-UHFFFAOYSA-N
XLogP2.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(2-formylphenoxy)acetate
CID 8609788
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701050
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753577
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609856
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609611
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609973
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 9197712
methyl 2-(2-formylphenoxy)acetate
CID 5151625
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641398
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(2-fluorophenoxy)acetate
CID 2358318
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 9197744

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate (CID 8609898) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate is CSc1ccccc1NC(=O)COC(=O)COc1ccccc1C=O.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The InChIKey is HTFBPDBNBONWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-25-16-9-5-3-7-14(16)19-17(21)11-24-18(22)12-23-15-8-4-2-6-13(15)10-20/h2-10H,11-12H2,1H3,(H,19,21).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate has a molecular weight of 359.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8609898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).