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

C27H19ClN4O4S2 — CID 16635723

About N-(4-chlorophenyl)-2-[(8S)-5,10,12-trioxo-11-phenyl-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-[(8S)-5,10,12-trioxo-11-phenyl-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16635723) has the molecular formula C27H19ClN4O4S2 and a molecular weight of 563.06 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(8S)-5,10,12-trioxo-11-phenyl-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-[(8S)-5,10,12-trioxo-11-phenyl-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 16635723
• Molecular Formula: C27H19ClN4O4S2
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.05
• IUPAC Name: N-(4-chlorophenyl)-2-[(8S)-5,10,12-trioxo-11-phenyl-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(c3ccccc3)C(=O)C1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H19ClN4O4S2/c28-16-8-10-17(11-9-16)30-19(33)14-31-26-23(38-27(31)36)20(15-5-4-12-29-13-15)21-22(37-26)25(35)32(24(21)34)18-6-2-1-3-7-18/h1-13,20-22H,14H2,(H,30,33)/t20-,21?,22?/m1/s1
• InChIKey: ZGHHTSFIUBESHE-ITAUSPCMSA-N
• XLogP: 4.39
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
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 N-(4-chlorophenyl)-2-[(8S)-5,10,12-trioxo-11-phenyl-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-[(8S)-5,10,12-trioxo-11-phenyl-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16635723) is N-(4-chlorophenyl)-2-[(8S)-5,10,12-trioxo-11-phenyl-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-[(8S)-5,10,12-trioxo-11-phenyl-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-[(8S)-5,10,12-trioxo-11-phenyl-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(c3ccccc3)C(=O)C1S2)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(8S)-5,10,12-trioxo-11-phenyl-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 ZGHHTSFIUBESHE-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H19ClN4O4S2/c28-16-8-10-17(11-9-16)30-19(33)14-31-26-23(38-27(31)36)20(15-5-4-12-29-13-15)21-22(37-26)25(35)32(24(21)34)18-6-2-1-3-7-18/h1-13,20-22H,14H2,(H,30,33)/t20-,21?,22?/m1/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(8S)-5,10,12-trioxo-11-phenyl-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-[(8S)-5,10,12-trioxo-11-phenyl-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 563.06 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(8S)-5,10,12-trioxo-11-phenyl-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 16635723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).