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

C30H30ClN3O5S2 — CID 103596507

About (8S)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-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-chlorophenyl)-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 103596507) has the molecular formula C30H30ClN3O5S2 and a molecular weight of 612.17 g/mol. Its IUPAC name is (8S)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-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-chlorophenyl)-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: 103596507
• Molecular Formula: C30H30ClN3O5S2
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.13
• IUPAC Name: (8S)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-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: CC(C)(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C30H30ClN3O5S2/c1-30(2,3)18-6-4-17(5-7-18)22-23-24(27(37)34(26(23)36)20-10-8-19(31)9-11-20)40-28-25(22)41-29(38)33(28)16-21(35)32-12-14-39-15-13-32/h4-11,22-24H,12-16H2,1-3H3/t22-,23?,24?/m1/s1
• InChIKey: XAMZGGANEUXDFE-ZKMFCFPVSA-N
• XLogP: 4.52
• 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	612.17
LogP ≤ 5	4.52
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-chlorophenyl)-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-chlorophenyl)-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 103596507) is (8S)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 CC(C)(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.

What is the InChIKey of (8S)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-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 XAMZGGANEUXDFE-ZKMFCFPVSA-N. The full InChI is InChI=1S/C30H30ClN3O5S2/c1-30(2,3)18-6-4-17(5-7-18)22-23-24(27(37)34(26(23)36)20-10-8-19(31)9-11-20)40-28-25(22)41-29(38)33(28)16-21(35)32-12-14-39-15-13-32/h4-11,22-24H,12-16H2,1-3H3/t22-,23?,24?/m1/s1.

What are the key properties of (8S)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-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-chlorophenyl)-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 612.17 g/mol, XLogP of 4.52, 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-chlorophenyl)-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 103596507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).