[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate

C22H20FNO3S — CID 46608832

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C22H20FNO3S/c1-15-4-6-16(7-5-15)13-21(26)27-14-20(25)24-22(19-3-2-12-28-19)17-8-10-18(23)11-9-17/h2-12,22H,13-14H2,1H3,(H,24,25)
InChIKeyIRMAEEGTLXOWRE-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.19
Rot. Bonds7

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate (PubChem CID 46608832) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate
PubChem CID46608832
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)cc1
InChIInChI=1S/C22H20FNO3S/c1-15-4-6-16(7-5-15)13-21(26)27-14-20(25)24-22(19-3-2-12-28-19)17-8-10-18(23)11-9-17/h2-12,22H,13-14H2,1H3,(H,24,25)
InChIKeyIRMAEEGTLXOWRE-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate with MolForge

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Related Compounds

[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2364508
Ethyl 3-(4-methylphenyl)-3-(2-thienylcarbonylamino)propanoate
CID 4989028
(1S,2S)-2-Thiophen-2-yl-cyclopropanecarboxylic acid [(R)-2-hydroxy-1-(4'-methyl-biphenyl-4-yl)-ethyl]-amide
CID 51348522
(2-morpholin-4-yl-2-oxoethyl) (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2097635
[2-(benzhydrylamino)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2367154
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2490629
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4544969
trans-(1S,2S)-N-[(1R)-1-[4-(4-ethylphenyl)phenyl]-2-hydroxyethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 51348365
trans-(1R,2R)-N-[(1R)-2-hydroxy-1-[4-(4-methylphenyl)phenyl]ethyl]-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 51348370
[2-(Benzhydrylamino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2337950
[(Thiophene-2-carbonyl)-amino]-acetic acid 2-oxo-2-p-tolyl-ethyl ester
CID 3158560

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate (CID 46608832) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate is Cc1ccc(CC(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)cc1.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate?
The InChIKey is IRMAEEGTLXOWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-15-4-6-16(7-5-15)13-21(26)27-14-20(25)24-22(19-3-2-12-28-19)17-8-10-18(23)11-9-17/h2-12,22H,13-14H2,1H3,(H,24,25).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate has a molecular weight of 397.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 46608832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).