N-(4-methylphenyl)-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

C29H23N3O4S2 — CID 19249128

About N-(4-methylphenyl)-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-(4-methylphenyl)-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 19249128) has the molecular formula C29H23N3O4S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-(4-methylphenyl)-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-(4-methylphenyl)-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: 19249128
• Molecular Formula: C29H23N3O4S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.11
• IUPAC Name: N-(4-methylphenyl)-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: Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2S3)cc1
• InChI: InChI=1S/C29H23N3O4S2/c1-17-12-14-19(15-13-17)30-21(33)16-31-28-25(38-29(31)36)22(18-8-4-2-5-9-18)23-24(37-28)27(35)32(26(23)34)20-10-6-3-7-11-20/h2-15,22-24H,16H2,1H3,(H,30,33)/t22-,23-,24+/m0/s1
• InChIKey: OVQHANWFZNKJNW-KMDXXIMOSA-N
• XLogP: 4.65
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.65
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-(4-methylphenyl)-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-(4-methylphenyl)-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 19249128) is N-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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 Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]2S3)cc1.

What is the InChIKey of N-(4-methylphenyl)-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 OVQHANWFZNKJNW-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H23N3O4S2/c1-17-12-14-19(15-13-17)30-21(33)16-31-28-25(38-29(31)36)22(18-8-4-2-5-9-18)23-24(37-28)27(35)32(26(23)34)20-10-6-3-7-11-20/h2-15,22-24H,16H2,1H3,(H,30,33)/t22-,23-,24+/m0/s1.

What are the key properties of N-(4-methylphenyl)-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-(4-methylphenyl)-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 541.65 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-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 19249128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).