[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C18H18FNO4S — CID 8014054

IUPAC[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C)cc1F
InChIInChI=1S/C18H18FNO4S/c1-11-4-7-15(14(19)8-11)20-17(21)10-24-18(22)13-6-5-12(25-3)9-16(13)23-2/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyNGYOJLRUZRLBNR-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.66
Rot. Bonds6

About [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014054) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014054
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C)cc1F
InChIInChI=1S/C18H18FNO4S/c1-11-4-7-15(14(19)8-11)20-17(21)10-24-18(22)13-6-5-12(25-3)9-16(13)23-2/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyNGYOJLRUZRLBNR-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2448432
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7968230
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2356553
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014279
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200783
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
N-(2-fluoro-5-methylphenyl)-2-methoxy-4-methylsulfanylbenzamide
CID 2995158

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014054) is [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C)cc1F.
What is the InChIKey of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is NGYOJLRUZRLBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-11-4-7-15(14(19)8-11)20-17(21)10-24-18(22)13-6-5-12(25-3)9-16(13)23-2/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 363.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).