dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate

C30H26O5S — CID 135055647

IUPACdibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate
SMILESO=C(C[C@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1cccs1
InChIInChI=1S/C30H26O5S/c31-26(27-17-10-18-36-27)19-25(24-15-8-3-9-16-24)28(29(32)34-20-22-11-4-1-5-12-22)30(33)35-21-23-13-6-2-7-14-23/h1-18,25,28H,19-21H2/t25-/m1/s1
InChIKeyJCVYXLFJALGWCU-RUZDIDTESA-N
MW498.60 g/mol
LogP6.21
Rot. Bonds11

About dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate

dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate (PubChem CID 135055647) has the molecular formula C30H26O5S and a molecular weight of 498.60 g/mol. Its IUPAC name is dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate
PubChem CID135055647
Molecular FormulaC30H26O5S
Molecular Weight498.60 g/mol
Exact Mass498.15
IUPAC Namedibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate
SMILESO=C(C[C@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1cccs1
InChIInChI=1S/C30H26O5S/c31-26(27-17-10-18-36-27)19-25(24-15-8-3-9-16-24)28(29(32)34-20-22-11-4-1-5-12-22)30(33)35-21-23-13-6-2-7-14-23/h1-18,25,28H,19-21H2/t25-/m1/s1
InChIKeyJCVYXLFJALGWCU-RUZDIDTESA-N
XLogP6.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
CID 101238187
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
CID 102255036
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136
benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate
CID 134392621
(2R)-2-amino-4-oxo-4-thiophen-2-ylbutanoic acid
CID 908362
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249
6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid
CID 103819688
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate (CID 135055647) is dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate is O=C(C[C@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)c1cccs1.
What is the InChIKey of dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate?
The InChIKey is JCVYXLFJALGWCU-RUZDIDTESA-N. The full InChI is InChI=1S/C30H26O5S/c31-26(27-17-10-18-36-27)19-25(24-15-8-3-9-16-24)28(29(32)34-20-22-11-4-1-5-12-22)30(33)35-21-23-13-6-2-7-14-23/h1-18,25,28H,19-21H2/t25-/m1/s1.
What are the key properties of dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate?
dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate has a molecular weight of 498.60 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate is sourced from PubChem (CID 135055647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).