[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C18H18FNO4S — CID 55397454

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H18FNO4S/c1-20(11-13-5-2-3-6-14(13)19)17(22)12-24-18(23)9-8-15(21)16-7-4-10-25-16/h2-7,10H,8-9,11-12H2,1H3
InChIKeyNDXAPCWLNVKTKJ-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.05
Rot. Bonds8

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 55397454) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID55397454
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H18FNO4S/c1-20(11-13-5-2-3-6-14(13)19)17(22)12-24-18(23)9-8-15(21)16-7-4-10-25-16/h2-7,10H,8-9,11-12H2,1H3
InChIKeyNDXAPCWLNVKTKJ-UHFFFAOYSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55397534
N-methyl-N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 78781706
N-[(2-chlorophenyl)methyl]-N-methyl-4-oxo-4-thiophen-2-ylbutanamide
CID 78768555
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55398107
[2-(N-ethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367156
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 9414507
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 55401435
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55397003
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55397130
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55399479
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 55397454) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CN(Cc1ccccc1F)C(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is NDXAPCWLNVKTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-20(11-13-5-2-3-6-14(13)19)17(22)12-24-18(23)9-8-15(21)16-7-4-10-25-16/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 363.41 g/mol, XLogP of 3.05, 8 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] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 55397454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).