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

C29H22N4O8S2 — CID 18862627

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

2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 18862627) has the molecular formula C29H22N4O8S2 and a molecular weight of 618.65 g/mol. Its IUPAC name is 2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 18862627
• Molecular Formula: C29H22N4O8S2
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.09
• IUPAC Name: 2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2O)[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C29H22N4O8S2/c1-41-18-12-6-15(7-13-18)30-21(35)14-31-28-25(43-29(31)38)22(19-4-2-3-5-20(19)34)23-24(42-28)27(37)32(26(23)36)16-8-10-17(11-9-16)33(39)40/h2-13,22-24,34H,14H2,1H3,(H,30,35)/t22-,23+,24-/m0/s1
• InChIKey: KYJZFVRCSFGUHF-VXNXHJTFSA-N
• XLogP: 3.97
• TPSA: 161.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (CID 18862627) is 2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2O)[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]2S3)cc1.

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

The InChIKey is KYJZFVRCSFGUHF-VXNXHJTFSA-N. The full InChI is InChI=1S/C29H22N4O8S2/c1-41-18-12-6-15(7-13-18)30-21(35)14-31-28-25(43-29(31)38)22(19-4-2-3-5-20(19)34)23-24(42-28)27(37)32(26(23)36)16-8-10-17(11-9-16)33(39)40/h2-13,22-24,34H,14H2,1H3,(H,30,35)/t22-,23+,24-/m0/s1.

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

2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 618.65 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,9S)-8-(2-hydroxyphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18862627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).