diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate

C28H29NO6S — CID 135063995

IUPACdiethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C28H29NO6S/c1-4-34-26(32)28(27(33)35-5-2,29-25(31)21-10-7-6-8-11-21)22(24-12-9-17-36-24)18-23(30)20-15-13-19(3)14-16-20/h6-17,22H,4-5,18H2,1-3H3,(H,29,31)
InChIKeyQDPMPUWCQSLMIZ-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.71
Rot. Bonds11

About diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate

diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate (PubChem CID 135063995) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
PubChem CID135063995
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Namediethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C28H29NO6S/c1-4-34-26(32)28(27(33)35-5-2,29-25(31)21-10-7-6-8-11-21)22(24-12-9-17-36-24)18-23(30)20-15-13-19(3)14-16-20/h6-17,22H,4-5,18H2,1-3H3,(H,29,31)
InChIKeyQDPMPUWCQSLMIZ-UHFFFAOYSA-N
XLogP4.71
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate?
The IUPAC name of diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate (CID 135063995) is diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate?
The canonical SMILES for diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate is CCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OCC)C(CC(=O)c1ccc(C)cc1)c1cccs1.
What is the InChIKey of diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate?
The InChIKey is QDPMPUWCQSLMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-4-34-26(32)28(27(33)35-5-2,29-25(31)21-10-7-6-8-11-21)22(24-12-9-17-36-24)18-23(30)20-15-13-19(3)14-16-20/h6-17,22H,4-5,18H2,1-3H3,(H,29,31).
What are the key properties of diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate?
diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate has a molecular weight of 507.61 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzamido-2-[3-(4-methylphenyl)-3-oxo-1-thiophen-2-ylpropyl]propanedioate is sourced from PubChem (CID 135063995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).