N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C32H23N3O4S2 — CID 19249323

About N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19249323) has the molecular formula C32H23N3O4S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 19249323
• Molecular Formula: C32H23N3O4S2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.11
• IUPAC Name: N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-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](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2)Nc1cccc2ccccc12
• InChI: InChI=1S/C32H23N3O4S2/c36-24(33-23-17-9-13-19-10-7-8-16-22(19)23)18-34-31-28(41-32(34)39)25(20-11-3-1-4-12-20)26-27(40-31)30(38)35(29(26)37)21-14-5-2-6-15-21/h1-17,25-27H,18H2,(H,33,36)/t25-,26-,27+/m0/s1
• InChIKey: ODHIJLWNLPLDSW-GMQQYTKMSA-N
• XLogP: 5.50
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19249323) is N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-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-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The canonical SMILES for N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-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](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2)Nc1cccc2ccccc12.

What is the InChIKey of N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The InChIKey is ODHIJLWNLPLDSW-GMQQYTKMSA-N. The full InChI is InChI=1S/C32H23N3O4S2/c36-24(33-23-17-9-13-19-10-7-8-16-22(19)23)18-34-31-28(41-32(34)39)25(20-11-3-1-4-12-20)26-27(40-31)30(38)35(29(26)37)21-14-5-2-6-15-21/h1-17,25-27H,18H2,(H,33,36)/t25-,26-,27+/m0/s1.

What are the key properties of N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 577.69 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19249323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).