N-(4-methylphenyl)-2-[(1S,8R,9S)-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

C28H21N5O6S2 — CID 18862539

About N-(4-methylphenyl)-2-[(1S,8R,9S)-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-methylphenyl)-2-[(1S,8R,9S)-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 18862539) has the molecular formula C28H21N5O6S2 and a molecular weight of 587.64 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(1S,8R,9S)-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-methylphenyl)-2-[(1S,8R,9S)-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: 18862539
• Molecular Formula: C28H21N5O6S2
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.09
• IUPAC Name: N-(4-methylphenyl)-2-[(1S,8R,9S)-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: Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccnc2)[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C28H21N5O6S2/c1-15-4-6-17(7-5-15)30-20(34)14-31-27-24(41-28(31)37)21(16-3-2-12-29-13-16)22-23(40-27)26(36)32(25(22)35)18-8-10-19(11-9-18)33(38)39/h2-13,21-23H,14H2,1H3,(H,30,34)/t21-,22+,23-/m0/s1
• InChIKey: FRWMTAOXMDJOBS-ZRBLBEILSA-N
• XLogP: 3.96
• 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	587.64
LogP ≤ 5	3.96
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-methylphenyl)-2-[(1S,8R,9S)-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-methylphenyl)-2-[(1S,8R,9S)-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 18862539) is N-(4-methylphenyl)-2-[(1S,8R,9S)-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-methylphenyl)-2-[(1S,8R,9S)-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-methylphenyl)-2-[(1S,8R,9S)-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 Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccnc2)[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]2S3)cc1.

What is the InChIKey of N-(4-methylphenyl)-2-[(1S,8R,9S)-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 FRWMTAOXMDJOBS-ZRBLBEILSA-N. The full InChI is InChI=1S/C28H21N5O6S2/c1-15-4-6-17(7-5-15)30-20(34)14-31-27-24(41-28(31)37)21(16-3-2-12-29-13-16)22-23(40-27)26(36)32(25(22)35)18-8-10-19(11-9-18)33(38)39/h2-13,21-23H,14H2,1H3,(H,30,34)/t21-,22+,23-/m0/s1.

What are the key properties of N-(4-methylphenyl)-2-[(1S,8R,9S)-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-methylphenyl)-2-[(1S,8R,9S)-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 587.64 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[(1S,8R,9S)-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 18862539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).