dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

C26H24N2O8S — CID 4248824

IUPACdimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2cccs2)c1
InChIInChI=1S/C26H24N2O8S/c1-34-24(31)17-10-11-18(25(32)35-2)19(14-17)27-22(29)15-36-26(33)20(13-16-7-4-3-5-8-16)28-23(30)21-9-6-12-37-21/h3-12,14,20H,13,15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyTXWCVWWYNRTVCQ-UHFFFAOYSA-N
MW524.55 g/mol
LogP2.84
Rot. Bonds10

About dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 4248824) has the molecular formula C26H24N2O8S and a molecular weight of 524.55 g/mol. Its IUPAC name is dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID4248824
Molecular FormulaC26H24N2O8S
Molecular Weight524.55 g/mol
Exact Mass524.13
IUPAC Namedimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2cccs2)c1
InChIInChI=1S/C26H24N2O8S/c1-34-24(31)17-10-11-18(25(32)35-2)19(14-17)27-22(29)15-36-26(33)20(13-16-7-4-3-5-8-16)28-23(30)21-9-6-12-37-21/h3-12,14,20H,13,15H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyTXWCVWWYNRTVCQ-UHFFFAOYSA-N
XLogP2.84
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7834162
(3,3-dimethyl-2-oxobutyl) (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2102828
dimethyl 2-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 7833715
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4584496
dimethyl 2-[[2-[2-[(4-phenylbenzoyl)amino]acetyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 5053352
methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 8937048
dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2353495
[2-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-oxoethyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 98409881
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55358067
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 8821195
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662447
dimethyl 2-[[2-(2-thiophen-3-ylacetyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2338009

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 4248824) is dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2cccs2)c1.
What is the InChIKey of dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is TXWCVWWYNRTVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O8S/c1-34-24(31)17-10-11-18(25(32)35-2)19(14-17)27-22(29)15-36-26(33)20(13-16-7-4-3-5-8-16)28-23(30)21-9-6-12-37-21/h3-12,14,20H,13,15H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 524.55 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4248824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).