(8S)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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

C31H33N3O5S2 — CID 103596347

About (8S)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 103596347) has the molecular formula C31H33N3O5S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is (8S)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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: 103596347
• Molecular Formula: C31H33N3O5S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.19
• IUPAC Name: (8S)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)[C@H](c4ccc(C(C)(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C31H33N3O5S2/c1-18-5-11-21(12-6-18)34-27(36)24-23(19-7-9-20(10-8-19)31(2,3)4)26-29(40-25(24)28(34)37)33(30(38)41-26)17-22(35)32-13-15-39-16-14-32/h5-12,23-25H,13-17H2,1-4H3/t23-,24?,25?/m1/s1
• InChIKey: HZHHIEKSPZATFQ-CZUALIRWSA-N
• XLogP: 4.17
• TPSA: 88.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 103596347) is (8S)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)[C@H](c4ccc(C(C)(C)C)cc4)C3C2=O)cc1.

What is the InChIKey of (8S)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 HZHHIEKSPZATFQ-CZUALIRWSA-N. The full InChI is InChI=1S/C31H33N3O5S2/c1-18-5-11-21(12-6-18)34-27(36)24-23(19-7-9-20(10-8-19)31(2,3)4)26-29(40-25(24)28(34)37)33(30(38)41-26)17-22(35)32-13-15-39-16-14-32/h5-12,23-25H,13-17H2,1-4H3/t23-,24?,25?/m1/s1.

What are the key properties of (8S)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 591.76 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-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 103596347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).