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

C32H22N4O7S2 — CID 78579533

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

N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 78579533) has the molecular formula C32H22N4O7S2 and a molecular weight of 638.68 g/mol. Its IUPAC name is N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 78579533
• Molecular Formula: C32H22N4O7S2
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.09
• IUPAC Name: N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C32H22N4O7S2/c37-24(33-19-10-9-17-5-1-2-6-18(17)15-19)16-43-23-8-4-3-7-22(23)25-26-28(44-29-27(25)45-32(40)34-29)31(39)35(30(26)38)20-11-13-21(14-12-20)36(41)42/h1-15,25-26,28H,16H2,(H,33,37)(H,34,40)/t25-,26?,28?/m1/s1
• InChIKey: CZROPCAYPJNCEB-DIXXZCBKSA-N
• XLogP: 5.31
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	5.31
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': '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-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 78579533) is N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21)Nc1ccc2ccccc2c1.

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

The InChIKey is CZROPCAYPJNCEB-DIXXZCBKSA-N. The full InChI is InChI=1S/C32H22N4O7S2/c37-24(33-19-10-9-17-5-1-2-6-18(17)15-19)16-43-23-8-4-3-7-22(23)25-26-28(44-29-27(25)45-32(40)34-29)31(39)35(30(26)38)20-11-13-21(14-12-20)36(41)42/h1-15,25-26,28H,16H2,(H,33,37)(H,34,40)/t25-,26?,28?/m1/s1.

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

N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 638.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-2-[2-[(8S)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 78579533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).