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

C27H26N2O7S — CID 21167618

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(NC(=O)CC2OCCN(Cc3cccs3)C2=O)cc1
InChIInChI=1S/C27H26N2O7S/c1-34-23-7-3-2-6-21(23)22(30)17-36-27(33)18-8-10-19(11-9-18)28-25(31)15-24-26(32)29(12-13-35-24)16-20-5-4-14-37-20/h2-11,14,24H,12-13,15-17H2,1H3,(H,28,31)
InChIKeyXKDLSFQXTXBIJQ-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.55
Rot. Bonds10

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

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate (PubChem CID 21167618) has the molecular formula C27H26N2O7S and a molecular weight of 522.58 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
PubChem CID21167618
Molecular FormulaC27H26N2O7S
Molecular Weight522.58 g/mol
Exact Mass522.15
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(NC(=O)CC2OCCN(Cc3cccs3)C2=O)cc1
InChIInChI=1S/C27H26N2O7S/c1-34-23-7-3-2-6-21(23)22(30)17-36-27(33)18-8-10-19(11-9-18)28-25(31)15-24-26(32)29(12-13-35-24)16-20-5-4-14-37-20/h2-11,14,24H,12-13,15-17H2,1H3,(H,28,31)
InChIKeyXKDLSFQXTXBIJQ-UHFFFAOYSA-N
XLogP3.55
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2-methoxyphenyl)-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-(4-methyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22781209
[2-(4-fluorophenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate
CID 23101022
[2-(2-chlorophenyl)-2-oxoethyl] 4-[[2-(4-methyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22781755
[2-(2-chlorophenyl)-2-oxoethyl] 4-[[2-(3-oxo-4-propylmorpholin-2-yl)acetyl]amino]benzoate
CID 23096997
phenacyl 4-[[2-(4-ethyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 22778078
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-benzyl-3-oxomorpholin-2-yl)acetyl]amino]benzoate
CID 21170255
methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
CID 53277602
dimethyl 5-[[2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 41000175
2-[(2S)-4-benzyl-3-oxomorpholin-2-yl]-N-(4-fluorophenyl)acetamide
CID 941057
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
2-[(2R)-4-ethyl-3-oxomorpholin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 7679476
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-methoxybenzoate
CID 7811220

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate (CID 21167618) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate is COc1ccccc1C(=O)COC(=O)c1ccc(NC(=O)CC2OCCN(Cc3cccs3)C2=O)cc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate?
The InChIKey is XKDLSFQXTXBIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7S/c1-34-23-7-3-2-6-21(23)22(30)17-36-27(33)18-8-10-19(11-9-18)28-25(31)15-24-26(32)29(12-13-35-24)16-20-5-4-14-37-20/h2-11,14,24H,12-13,15-17H2,1H3,(H,28,31).
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate has a molecular weight of 522.58 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[[2-[3-oxo-4-(thiophen-2-ylmethyl)morpholin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 21167618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).