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

C27H19BrN4O4S2 — CID 103596364

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

2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 103596364) has the molecular formula C27H19BrN4O4S2 and a molecular weight of 607.51 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 103596364
• Molecular Formula: C27H19BrN4O4S2
• Molecular Weight: 607.51 g/mol
• Exact Mass: 606.00
• IUPAC Name: 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1ccccc1
• InChI: InChI=1S/C27H19BrN4O4S2/c28-16-8-10-18(11-9-16)32-24(34)21-20(15-5-4-12-29-13-15)23-26(37-22(21)25(32)35)31(27(36)38-23)14-19(33)30-17-6-2-1-3-7-17/h1-13,20-22H,14H2,(H,30,33)/t20-,21?,22?/m1/s1
• InChIKey: FBHMHTNKTHIPKB-ITAUSPCMSA-N
• XLogP: 4.50
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 103596364) is 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is O=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1ccccc1.

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

The InChIKey is FBHMHTNKTHIPKB-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H19BrN4O4S2/c28-16-8-10-18(11-9-16)32-24(34)21-20(15-5-4-12-29-13-15)23-26(37-22(21)25(32)35)31(27(36)38-23)14-19(33)30-17-6-2-1-3-7-17/h1-13,20-22H,14H2,(H,30,33)/t20-,21?,22?/m1/s1.

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

2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 607.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 103596364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).