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

C29H30N2O6S2 — CID 19249041

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

ethyl 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 19249041) has the molecular formula C29H30N2O6S2 and a molecular weight of 566.70 g/mol. Its IUPAC name is ethyl 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-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)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 19249041
• Molecular Formula: C29H30N2O6S2
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.15
• IUPAC Name: ethyl 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-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](c1ccc(C(C)(C)C)cc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1S2
• InChI: InChI=1S/C29H30N2O6S2/c1-6-37-20(32)15-30-27-24(39-28(30)35)21(16-7-9-17(10-8-16)29(2,3)4)22-23(38-27)26(34)31(25(22)33)18-11-13-19(36-5)14-12-18/h7-14,21-23H,6,15H2,1-5H3/t21-,22-,23+/m0/s1
• InChIKey: MIBPTUYBXRARCT-RJGXRXQPSA-N
• XLogP: 4.57
• TPSA: 94.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-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)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 19249041) is ethyl 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-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)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-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)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-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](c1ccc(C(C)(C)C)cc1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]1S2.

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

The InChIKey is MIBPTUYBXRARCT-RJGXRXQPSA-N. The full InChI is InChI=1S/C29H30N2O6S2/c1-6-37-20(32)15-30-27-24(39-28(30)35)21(16-7-9-17(10-8-16)29(2,3)4)22-23(38-27)26(34)31(25(22)33)18-11-13-19(36-5)14-12-18/h7-14,21-23H,6,15H2,1-5H3/t21-,22-,23+/m0/s1.

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

ethyl 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 566.70 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 19249041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).