(8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H26ClN3O7S2 — CID 103596505

About (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 103596505) has the molecular formula C28H26ClN3O7S2 and a molecular weight of 616.12 g/mol. Its IUPAC name is (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 103596505
• Molecular Formula: C28H26ClN3O7S2
• Molecular Weight: 616.12 g/mol
• Exact Mass: 615.09
• IUPAC Name: (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1OC
• InChI: InChI=1S/C28H26ClN3O7S2/c1-37-18-8-3-15(13-19(18)38-2)21-22-23(26(35)32(25(22)34)17-6-4-16(29)5-7-17)40-27-24(21)41-28(36)31(27)14-20(33)30-9-11-39-12-10-30/h3-8,13,21-23H,9-12,14H2,1-2H3/t21-,22?,23?/m1/s1
• InChIKey: UWEFVUDVNPJBMT-DDRJZQQSSA-N
• XLogP: 3.23
• TPSA: 107.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.12
LogP ≤ 5	3.23
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 (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 103596505) is (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1OC.

What is the InChIKey of (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is UWEFVUDVNPJBMT-DDRJZQQSSA-N. The full InChI is InChI=1S/C28H26ClN3O7S2/c1-37-18-8-3-15(13-19(18)38-2)21-22-23(26(35)32(25(22)34)17-6-4-16(29)5-7-17)40-27-24(21)41-28(36)31(27)14-20(33)30-9-11-39-12-10-30/h3-8,13,21-23H,9-12,14H2,1-2H3/t21-,22?,23?/m1/s1.

What are the key properties of (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 616.12 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-11-(4-chlorophenyl)-8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 103596505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).