ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate

C20H20N2O5S2 — CID 16636888

IUPACethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate
SMILESCCOC(=O)Cn1c2c(sc1=O)C(C)(C)C1C(=O)N(c3ccccc3)C(=O)C1S2
InChIInChI=1S/C20H20N2O5S2/c1-4-27-12(23)10-21-18-15(29-19(21)26)20(2,3)13-14(28-18)17(25)22(16(13)24)11-8-6-5-7-9-11/h5-9,13-14H,4,10H2,1-3H3
InChIKeyAJBKBEKOQGITNB-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.41
Rot. Bonds4

About ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate

ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate (PubChem CID 16636888) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate
PubChem CID16636888
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Nameethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate
SMILESCCOC(=O)Cn1c2c(sc1=O)C(C)(C)C1C(=O)N(c3ccccc3)C(=O)C1S2
InChIInChI=1S/C20H20N2O5S2/c1-4-27-12(23)10-21-18-15(29-19(21)26)20(2,3)13-14(28-18)17(25)22(16(13)24)11-8-6-5-7-9-11/h5-9,13-14H,4,10H2,1-3H3
InChIKeyAJBKBEKOQGITNB-UHFFFAOYSA-N
XLogP2.41
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate with MolForge

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Related Compounds

2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 19252368
ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19252296
2-[8,8-dimethyl-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16963724
2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 19252254
2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 19252366
N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636803
2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 19252253
N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19252243
2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16636813
2-[8,8-dimethyl-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 16963736
8,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 16636900
2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 19252399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate?
The IUPAC name of ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate (CID 16636888) is ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate.
What is the SMILES notation for ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate?
The canonical SMILES for ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate is CCOC(=O)Cn1c2c(sc1=O)C(C)(C)C1C(=O)N(c3ccccc3)C(=O)C1S2.
What is the InChIKey of ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate?
The InChIKey is AJBKBEKOQGITNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-4-27-12(23)10-21-18-15(29-19(21)26)20(2,3)13-14(28-18)17(25)22(16(13)24)11-8-6-5-7-9-11/h5-9,13-14H,4,10H2,1-3H3.
What are the key properties of ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate?
ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate has a molecular weight of 432.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate is sourced from PubChem (CID 16636888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).