ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate

C30H23ClN4O6S2 — CID 18862335

About ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate

ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate (PubChem CID 18862335) has the molecular formula C30H23ClN4O6S2 and a molecular weight of 635.12 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate
• PubChem CID: 18862335
• Molecular Formula: C30H23ClN4O6S2
• Molecular Weight: 635.12 g/mol
• Exact Mass: 634.07
• IUPAC Name: ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccnc2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C30H23ClN4O6S2/c1-2-41-29(39)16-5-9-19(10-6-16)33-21(36)15-34-28-25(43-30(34)40)22(17-4-3-13-32-14-17)23-24(42-28)27(38)35(26(23)37)20-11-7-18(31)8-12-20/h3-14,22-24H,2,15H2,1H3,(H,33,36)/t22-,23+,24-/m0/s1
• InChIKey: OMYNULXASAUXFH-VXNXHJTFSA-N
• XLogP: 4.57
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.12
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate (CID 18862335) is ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccnc2)[C@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate?

The InChIKey is OMYNULXASAUXFH-VXNXHJTFSA-N. The full InChI is InChI=1S/C30H23ClN4O6S2/c1-2-41-29(39)16-5-9-19(10-6-16)33-21(36)15-34-28-25(43-30(34)40)22(17-4-3-13-32-14-17)23-24(42-28)27(38)35(26(23)37)20-11-7-18(31)8-12-20/h3-14,22-24H,2,15H2,1H3,(H,33,36)/t22-,23+,24-/m0/s1.

What are the key properties of ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate?

ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate has a molecular weight of 635.12 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1S,8R,9S)-11-(4-chlorophenyl)-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]acetyl]amino]benzoate is sourced from PubChem (CID 18862335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).