2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide

C27H22N4O8S3 — CID 16635536

About 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide

2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide (PubChem CID 16635536) has the molecular formula C27H22N4O8S3 and a molecular weight of 626.69 g/mol. Its IUPAC name is 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16635536
• Molecular Formula: C27H22N4O8S3
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.06
• IUPAC Name: 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)[C@H](c4ccco4)C3C2=O)cc1
• InChI: InChI=1S/C27H22N4O8S3/c1-38-16-8-6-15(7-9-16)31-24(33)21-20(18-3-2-12-39-18)23-26(40-22(21)25(31)34)30(27(35)41-23)13-19(32)29-14-4-10-17(11-5-14)42(28,36)37/h2-12,20-22H,13H2,1H3,(H,29,32)(H2,28,36,37)/t20-,21?,22?/m1/s1
• InChIKey: KDOQWQOAJAMXAT-ITAUSPCMSA-N
• XLogP: 2.59
• TPSA: 171.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	2.59
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide (CID 16635536) is 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide is COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(S(N)(=O)=O)cc4)[C@H](c4ccco4)C3C2=O)cc1.

What is the InChIKey of 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide?

The InChIKey is KDOQWQOAJAMXAT-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H22N4O8S3/c1-38-16-8-6-15(7-9-16)31-24(33)21-20(18-3-2-12-39-18)23-26(40-22(21)25(31)34)30(27(35)41-23)13-19(32)29-14-4-10-17(11-5-14)42(28,36)37/h2-12,20-22H,13H2,1H3,(H,29,32)(H2,28,36,37)/t20-,21?,22?/m1/s1.

What are the key properties of 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide?

2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide has a molecular weight of 626.69 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(furan-2-yl)-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-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16635536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).