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

C31H33N3O6S2 — CID 16635557

About (8S)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-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-methoxyphenyl)-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 16635557) has the molecular formula C31H33N3O6S2 and a molecular weight of 607.75 g/mol. Its IUPAC name is (8S)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-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-methoxyphenyl)-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: 16635557
• Molecular Formula: C31H33N3O6S2
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.18
• IUPAC Name: (8S)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-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(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)[C@H](c4ccc(C(C)(C)C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C31H33N3O6S2/c1-31(2,3)19-7-5-18(6-8-19)23-24-25(28(37)34(27(24)36)20-9-11-21(39-4)12-10-20)41-29-26(23)42-30(38)33(29)17-22(35)32-13-15-40-16-14-32/h5-12,23-25H,13-17H2,1-4H3/t23-,24?,25?/m1/s1
• InChIKey: FUEVKTWCOUIHGW-CZUALIRWSA-N
• XLogP: 3.87
• TPSA: 98.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	3.87
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 (8S)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-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-methoxyphenyl)-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 16635557) is (8S)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(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-methoxyphenyl)-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 FUEVKTWCOUIHGW-CZUALIRWSA-N. The full InChI is InChI=1S/C31H33N3O6S2/c1-31(2,3)19-7-5-18(6-8-19)23-24-25(28(37)34(27(24)36)20-9-11-21(39-4)12-10-20)41-29-26(23)42-30(38)33(29)17-22(35)32-13-15-40-16-14-32/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-methoxyphenyl)-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-methoxyphenyl)-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 607.75 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-8-(4-tert-butylphenyl)-11-(4-methoxyphenyl)-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 16635557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).