(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C28H23NO5S — CID 98183593

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H](c2ccccc2)C4)cc1
InChIInChI=1S/C28H23NO5S/c30-22(23-7-4-12-35-23)15-34-28(33)17-8-10-19(11-9-17)29-26(31)24-18-13-20(16-5-2-1-3-6-16)21(14-18)25(24)27(29)32/h1-12,18,20-21,24-25H,13-15H2/t18-,20+,21+,24-,25-/m1/s1
InChIKeyMJOWBVKOBKJGCX-TUYRMQEDSA-N
MW485.56 g/mol
LogP4.72
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98183593) has the molecular formula C28H23NO5S and a molecular weight of 485.56 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID98183593
Molecular FormulaC28H23NO5S
Molecular Weight485.56 g/mol
Exact Mass485.13
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESO=C(OCC(=O)c1cccs1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H](c2ccccc2)C4)cc1
InChIInChI=1S/C28H23NO5S/c30-22(23-7-4-12-35-23)15-34-28(33)17-8-10-19(11-9-17)29-26(31)24-18-13-20(16-5-2-1-3-6-16)21(14-18)25(24)27(29)32/h1-12,18,20-21,24-25H,13-15H2/t18-,20+,21+,24-,25-/m1/s1
InChIKeyMJOWBVKOBKJGCX-TUYRMQEDSA-N
XLogP4.72
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate with MolForge

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Related Compounds

phenacyl 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183317
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280802
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183308
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280836
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98319538
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170
[4-[2-[4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 124714566
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98281066
pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 19644829
decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98106928
[4-[2-[4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 124718418
[2-(4-chlorophenyl)-2-oxoethyl] 3-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 5108510

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 98183593) is (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is O=C(OCC(=O)c1cccs1)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H](c2ccccc2)C4)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is MJOWBVKOBKJGCX-TUYRMQEDSA-N. The full InChI is InChI=1S/C28H23NO5S/c30-22(23-7-4-12-35-23)15-34-28(33)17-8-10-19(11-9-17)29-26(31)24-18-13-20(16-5-2-1-3-6-16)21(14-18)25(24)27(29)32/h1-12,18,20-21,24-25H,13-15H2/t18-,20+,21+,24-,25-/m1/s1.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 485.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-[(1S,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98183593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).