2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide

C32H29N3O7S2 — CID 78579826

About 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 78579826) has the molecular formula C32H29N3O7S2 and a molecular weight of 631.73 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 78579826
• Molecular Formula: C32H29N3O7S2
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.14
• IUPAC Name: 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(OC)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C32H29N3O7S2/c1-4-41-23-15-18(7-14-22(23)42-16-24(36)33-19-8-5-17(2)6-9-19)25-26-28(43-29-27(25)44-32(39)34-29)31(38)35(30(26)37)20-10-12-21(40-3)13-11-20/h5-15,25-26,28H,4,16H2,1-3H3,(H,33,36)(H,34,39)/t25-,26?,28?/m1/s1
• InChIKey: XAHLVDHCWPCVRN-DIXXZCBKSA-N
• XLogP: 4.97
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide (CID 78579826) is 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(OC)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is XAHLVDHCWPCVRN-DIXXZCBKSA-N. The full InChI is InChI=1S/C32H29N3O7S2/c1-4-41-23-15-18(7-14-22(23)42-16-24(36)33-19-8-5-17(2)6-9-19)25-26-28(43-29-27(25)44-32(39)34-29)31(38)35(30(26)37)20-10-12-21(40-3)13-11-20/h5-15,25-26,28H,4,16H2,1-3H3,(H,33,36)(H,34,39)/t25-,26?,28?/m1/s1.

What are the key properties of 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide?

2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 631.73 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 78579826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).