2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

C27H19ClN4O5S2 — CID 16634893

About 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide

2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16634893) has the molecular formula C27H19ClN4O5S2 and a molecular weight of 579.06 g/mol. Its IUPAC name is 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 16634893
• Molecular Formula: C27H19ClN4O5S2
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.05
• IUPAC Name: 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccc(O)cc1
• InChI: InChI=1S/C27H19ClN4O5S2/c28-15-3-7-17(8-4-15)32-24(35)21-20(14-2-1-11-29-12-14)23-26(38-22(21)25(32)36)31(27(37)39-23)13-19(34)30-16-5-9-18(33)10-6-16/h1-12,20-22,33H,13H2,(H,30,34)/t20-,21?,22?/m1/s1
• InChIKey: KMKDBIVWACMPBC-ITAUSPCMSA-N
• XLogP: 4.10
• TPSA: 121.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 16634893) is 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)Nc1ccc(O)cc1.

What is the InChIKey of 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is KMKDBIVWACMPBC-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H19ClN4O5S2/c28-15-3-7-17(8-4-15)32-24(35)21-20(14-2-1-11-29-12-14)23-26(38-22(21)25(32)36)31(27(37)39-23)13-19(34)30-16-5-9-18(33)10-6-16/h1-12,20-22,33H,13H2,(H,30,34)/t20-,21?,22?/m1/s1.

What are the key properties of 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide?

2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 579.06 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).