ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate

C24H21N3O6S2 — CID 19249042

About ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate

ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 19249042) has the molecular formula C24H21N3O6S2 and a molecular weight of 511.58 g/mol. Its IUPAC name is ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 19249042
• Molecular Formula: C24H21N3O6S2
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.09
• IUPAC Name: ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1cccnc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1S2
• InChI: InChI=1S/C24H21N3O6S2/c1-3-33-16(28)12-26-23-20(35-24(26)31)17(13-5-4-10-25-11-13)18-19(34-23)22(30)27(21(18)29)14-6-8-15(32-2)9-7-14/h4-11,17-19H,3,12H2,1-2H3/t17-,18-,19+/m0/s1
• InChIKey: CDFWIJVZKVEXFN-GBESFXJTSA-N
• XLogP: 2.67
• TPSA: 107.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The IUPAC name of ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 19249042) is ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The canonical SMILES for ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-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@@H](c1cccnc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1S2.

What is the InChIKey of ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The InChIKey is CDFWIJVZKVEXFN-GBESFXJTSA-N. The full InChI is InChI=1S/C24H21N3O6S2/c1-3-33-16(28)12-26-23-20(35-24(26)31)17(13-5-4-10-25-11-13)18-19(34-23)22(30)27(21(18)29)14-6-8-15(32-2)9-7-14/h4-11,17-19H,3,12H2,1-2H3/t17-,18-,19+/m0/s1.

What are the key properties of ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 511.58 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 19249042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).