[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C18H18ClNO4S — CID 2338048

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C18H18ClNO4S/c1-23-16-6-4-3-5-12(16)10-20-17(21)11-24-18(22)14-9-13(25-2)7-8-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyJAKFMAWOQLLNNM-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.54
Rot. Bonds7

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2338048) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2338048
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C18H18ClNO4S/c1-23-16-6-4-3-5-12(16)10-20-17(21)11-24-18(22)14-9-13(25-2)7-8-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyJAKFMAWOQLLNNM-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7364201
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200783
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2629966
[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2346651
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353384
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877888
N-[(2-methoxyphenyl)methyl]-2-(4-methylsulfanylphenyl)acetamide
CID 110771215
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012411
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2116021
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536203
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343351
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7949391

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 2338048) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is COc1ccccc1CNC(=O)COC(=O)c1cc(SC)ccc1Cl.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is JAKFMAWOQLLNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-23-16-6-4-3-5-12(16)10-20-17(21)11-24-18(22)14-9-13(25-2)7-8-15(14)19/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 379.87 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2338048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).