[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C18H18FNO4S — CID 9200783

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NCc1ccccc1F
InChIInChI=1S/C18H18FNO4S/c1-23-16-9-13(25-2)7-8-14(16)18(22)24-11-17(21)20-10-12-5-3-4-6-15(12)19/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyPJZIUPNLPAFAIE-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.03
Rot. Bonds7

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 9200783) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID9200783
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NCc1ccccc1F
InChIInChI=1S/C18H18FNO4S/c1-23-16-9-13(25-2)7-8-14(16)18(22)24-11-17(21)20-10-12-5-3-4-6-15(12)19/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyPJZIUPNLPAFAIE-UHFFFAOYSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.03
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
N-[(2-fluorophenyl)methyl]-2-methoxy-4-methylsulfanylbenzamide
CID 7924721
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2338048
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005231
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200733
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200777
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014054
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 40750965
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353384

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 9200783) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)NCc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is PJZIUPNLPAFAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-23-16-9-13(25-2)7-8-14(16)18(22)24-11-17(21)20-10-12-5-3-4-6-15(12)19/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 363.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 9200783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).