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

C34H27N3O6S2 — CID 16635684

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

2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 16635684) has the molecular formula C34H27N3O6S2 and a molecular weight of 637.74 g/mol. Its IUPAC name is 2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 16635684
• Molecular Formula: C34H27N3O6S2
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.13
• IUPAC Name: 2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc5ccccc5c4)[C@H](c4ccccc4OC)C3C2=O)cc1
• InChI: InChI=1S/C34H27N3O6S2/c1-42-23-15-13-22(14-16-23)37-31(39)28-27(24-9-5-6-10-25(24)43-2)30-33(44-29(28)32(37)40)36(34(41)45-30)18-26(38)35-21-12-11-19-7-3-4-8-20(19)17-21/h3-17,27-29H,18H2,1-2H3,(H,35,38)/t27-,28?,29?/m1/s1
• InChIKey: SCRVIEVQSXQSCO-JMYZALGVSA-N
• XLogP: 5.51
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 16635684) is 2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

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

The canonical SMILES for 2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc5ccccc5c4)[C@H](c4ccccc4OC)C3C2=O)cc1.

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

The InChIKey is SCRVIEVQSXQSCO-JMYZALGVSA-N. The full InChI is InChI=1S/C34H27N3O6S2/c1-42-23-15-13-22(14-16-23)37-31(39)28-27(24-9-5-6-10-25(24)43-2)30-33(44-29(28)32(37)40)36(34(41)45-30)18-26(38)35-21-12-11-19-7-3-4-8-20(19)17-21/h3-17,27-29H,18H2,1-2H3,(H,35,38)/t27-,28?,29?/m1/s1.

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

2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 637.74 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(2-methoxyphenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 16635684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).