N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide

C27H18ClN5O6S2 — CID 43846249

About N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide

N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide (PubChem CID 43846249) has the molecular formula C27H18ClN5O6S2 and a molecular weight of 608.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide
• PubChem CID: 43846249
• Molecular Formula: C27H18ClN5O6S2
• Molecular Weight: 608.06 g/mol
• Exact Mass: 607.04
• IUPAC Name: N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H18ClN5O6S2/c28-15-3-5-16(6-4-15)30-19(34)13-31-26-23(41-27(31)37)20(14-2-1-11-29-12-14)21-22(40-26)25(36)32(24(21)35)17-7-9-18(10-8-17)33(38)39/h1-12,20-22H,13H2,(H,30,34)/t20-,21?,22?/m0/s1
• InChIKey: SDPNUXDNUCNJLD-HWELCPFYSA-N
• XLogP: 4.30
• TPSA: 144.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.06
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide (CID 43846249) is N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1cccnc1)C1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C1S2)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide?

The InChIKey is SDPNUXDNUCNJLD-HWELCPFYSA-N. The full InChI is InChI=1S/C27H18ClN5O6S2/c28-15-3-5-16(6-4-15)30-19(34)13-31-26-23(41-27(31)37)20(14-2-1-11-29-12-14)21-22(40-26)25(36)32(24(21)35)17-7-9-18(10-8-17)33(38)39/h1-12,20-22H,13H2,(H,30,34)/t20-,21?,22?/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide?

N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide has a molecular weight of 608.06 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(8R)-11-(4-nitrophenyl)-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]acetamide is sourced from PubChem (CID 43846249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).