N-(2-methylphenyl)-2-[3-[(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

C29H22N4O7S2 — CID 78579613

About N-(2-methylphenyl)-2-[3-[(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-(2-methylphenyl)-2-[3-[(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 78579613) has the molecular formula C29H22N4O7S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[3-[(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-(2-methylphenyl)-2-[3-[(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: 78579613
• Molecular Formula: C29H22N4O7S2
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.09
• IUPAC Name: N-(2-methylphenyl)-2-[3-[(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: Cc1ccccc1NC(=O)COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)c1
• InChI: InChI=1S/C29H22N4O7S2/c1-15-5-2-3-8-20(15)30-21(34)14-40-19-7-4-6-16(13-19)22-23-25(41-26-24(22)42-29(37)31-26)28(36)32(27(23)35)17-9-11-18(12-10-17)33(38)39/h2-13,22-23,25H,14H2,1H3,(H,30,34)(H,31,37)/t22-,23?,25?/m1/s1
• InChIKey: JGXCQVQKBSVLLD-BJYSPHJKSA-N
• XLogP: 4.47
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.47
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-(2-methylphenyl)-2-[3-[(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-(2-methylphenyl)-2-[3-[(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 78579613) is N-(2-methylphenyl)-2-[3-[(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-(2-methylphenyl)-2-[3-[(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-(2-methylphenyl)-2-[3-[(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 Cc1ccccc1NC(=O)COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)c1.

What is the InChIKey of N-(2-methylphenyl)-2-[3-[(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 JGXCQVQKBSVLLD-BJYSPHJKSA-N. The full InChI is InChI=1S/C29H22N4O7S2/c1-15-5-2-3-8-20(15)30-21(34)14-40-19-7-4-6-16(13-19)22-23-25(41-26-24(22)42-29(37)31-26)28(36)32(27(23)35)17-9-11-18(12-10-17)33(38)39/h2-13,22-23,25H,14H2,1H3,(H,30,34)(H,31,37)/t22-,23?,25?/m1/s1.

What are the key properties of N-(2-methylphenyl)-2-[3-[(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-(2-methylphenyl)-2-[3-[(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 602.65 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[3-[(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 78579613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).