[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate

C26H23FN2O6S — CID 23101022

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
SMILESO=C(CC1OCCN(Cc2cccs2)C1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23FN2O6S/c27-19-7-3-17(4-8-19)22(30)16-35-26(33)18-5-9-20(10-6-18)28-24(31)14-23-25(32)29(11-12-34-23)15-21-2-1-13-36-21/h1-10,13,23H,11-12,14-16H2,(H,28,31)
InChIKeyCTVRIDXQUSYWQN-UHFFFAOYSA-N
MW510.54 g/mol
LogP3.68
Rot. Bonds9

About [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate (PubChem CID 23101022) has the molecular formula C26H23FN2O6S and a molecular weight of 510.54 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
PubChem CID23101022
Molecular FormulaC26H23FN2O6S
Molecular Weight510.54 g/mol
Exact Mass510.13
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
SMILESO=C(CC1OCCN(Cc2cccs2)C1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23FN2O6S/c27-19-7-3-17(4-8-19)22(30)16-35-26(33)18-5-9-20(10-6-18)28-24(31)14-23-25(32)29(11-12-34-23)15-21-2-1-13-36-21/h1-10,13,23H,11-12,14-16H2,(H,28,31)
InChIKeyCTVRIDXQUSYWQN-UHFFFAOYSA-N
XLogP3.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
CID 21167618
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-benzyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 21170255
phenacyl 4-[[2-(4-ethyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22778078
2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]-N-(4-fluorophenyl)acetamide
CID 941057
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-(4-methyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22781209
[2-(2-chlorophenyl)-2-oxoethyl] 4-[[2-(3-oxo-4-propylmorpholin-2-yl)acetyl]amino]benzoate
CID 23096997
[2-(2-chlorophenyl)-2-oxoethyl] 4-[[2-(4-methyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22781755
methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
CID 53277602
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799
dimethyl 5-[[2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 41000175
2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 53277584
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate (CID 23101022) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate is O=C(CC1OCCN(Cc2cccs2)C1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate?
The InChIKey is CTVRIDXQUSYWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O6S/c27-19-7-3-17(4-8-19)22(30)16-35-26(33)18-5-9-20(10-6-18)28-24(31)14-23-25(32)29(11-12-34-23)15-21-2-1-13-36-21/h1-10,13,23H,11-12,14-16H2,(H,28,31).
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate has a molecular weight of 510.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 23101022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).