(2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate

C20H19NO5S — CID 3726609

IUPAC(2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1cccs1
InChIInChI=1S/C20H19NO5S/c22-14(15-2-1-7-27-15)9-26-16(23)5-6-21-19(24)17-10-3-4-11(13-8-12(10)13)18(17)20(21)25/h1-4,7,10-13,17-18H,5-6,8-9H2
InChIKeyPFDVRSTVNZKSGL-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.92
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate

(2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (PubChem CID 3726609) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
PubChem CID3726609
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1cccs1
InChIInChI=1S/C20H19NO5S/c22-14(15-2-1-7-27-15)9-26-16(23)5-6-21-19(24)17-10-3-4-11(13-8-12(10)13)18(17)20(21)25/h1-4,7,10-13,17-18H,5-6,8-9H2
InChIKeyPFDVRSTVNZKSGL-UHFFFAOYSA-N
XLogP1.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2906152
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124718563
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98136223
[2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98122854
[2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 50904258
phenacyl 6-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]hexanoate
CID 98279332
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98142393
[2-(4-nitrophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 3725706
phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
[2-(3-nitrophenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717782
(2,6-dimethylphenyl) 3-[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 99720080
(4-phenylphenyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2939849

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (CID 3726609) is (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The InChIKey is PFDVRSTVNZKSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c22-14(15-2-1-7-27-15)9-26-16(23)5-6-21-19(24)17-10-3-4-11(13-8-12(10)13)18(17)20(21)25/h1-4,7,10-13,17-18H,5-6,8-9H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
(2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate has a molecular weight of 385.44 g/mol, XLogP of 1.92, 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) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is sourced from PubChem (CID 3726609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).