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

C19H20FNO4S — CID 9200715

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C19H20FNO4S/c1-21(11-13-6-4-5-7-16(13)20)18(22)12-25-19(23)15-9-8-14(26-3)10-17(15)24-2/h4-10H,11-12H2,1-3H3
InChIKeyMAOQLPVKALWFGW-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.37
Rot. Bonds7

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

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 9200715) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID9200715
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C19H20FNO4S/c1-21(11-13-6-4-5-7-16(13)20)18(22)12-25-19(23)15-9-8-14(26-3)10-17(15)24-2/h4-10H,11-12H2,1-3H3
InChIKeyMAOQLPVKALWFGW-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 9200715) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)N(C)Cc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is MAOQLPVKALWFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-21(11-13-6-4-5-7-16(13)20)18(22)12-25-19(23)15-9-8-14(26-3)10-17(15)24-2/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 377.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 9200715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).