(1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C25H21ClN4O5S2 — CID 18862371

About (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 18862371) has the molecular formula C25H21ClN4O5S2 and a molecular weight of 557.05 g/mol. Its IUPAC name is (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 18862371
• Molecular Formula: C25H21ClN4O5S2
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.06
• IUPAC Name: (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]1S2)N1CCOCC1
• InChI: InChI=1S/C25H21ClN4O5S2/c26-15-3-5-16(6-4-15)30-22(32)19-18(14-2-1-7-27-12-14)21-24(36-20(19)23(30)33)29(25(34)37-21)13-17(31)28-8-10-35-11-9-28/h1-7,12,18-20H,8-11,13H2/t18-,19+,20-/m0/s1
• InChIKey: DPPSMSCOWFMEAS-ZCNNSNEGSA-N
• XLogP: 2.61
• TPSA: 101.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	2.61
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 (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 18862371) is (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-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 (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]1S2)N1CCOCC1.

What is the InChIKey of (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is DPPSMSCOWFMEAS-ZCNNSNEGSA-N. The full InChI is InChI=1S/C25H21ClN4O5S2/c26-15-3-5-16(6-4-15)30-22(32)19-18(14-2-1-7-27-12-14)21-24(36-20(19)23(30)33)29(25(34)37-21)13-17(31)28-8-10-35-11-9-28/h1-7,12,18-20H,8-11,13H2/t18-,19+,20-/m0/s1.

What are the key properties of (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 557.05 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,9S)-11-(4-chlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 18862371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).