ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-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

C33H28N4O8S2 — CID 18862455

About ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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 18862455) has the molecular formula C33H28N4O8S2 and a molecular weight of 672.74 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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: 18862455
• Molecular Formula: C33H28N4O8S2
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.13
• IUPAC Name: ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-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(C(=O)OCC)cc4)C(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C33H28N4O8S2/c1-3-44-31(41)18-7-11-21(12-8-18)35-23(38)17-36-30-27(47-33(36)43)24(20-6-5-15-34-16-20)25-26(46-30)29(40)37(28(25)39)22-13-9-19(10-14-22)32(42)45-4-2/h5-16,24-26H,3-4,17H2,1-2H3,(H,35,38)/t24-,25+,26-/m0/s1
• InChIKey: FUHJVUMHDKZNQV-NXCFDTQHSA-N
• XLogP: 4.09
• TPSA: 153.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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 18862455) is ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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(C(=O)OCC)cc4)C(=O)[C@H]2S3)cc1.

What is the InChIKey of ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-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 FUHJVUMHDKZNQV-NXCFDTQHSA-N. The full InChI is InChI=1S/C33H28N4O8S2/c1-3-44-31(41)18-7-11-21(12-8-18)35-23(38)17-36-30-27(47-33(36)43)24(20-6-5-15-34-16-20)25-26(46-30)29(40)37(28(25)39)22-13-9-19(10-14-22)32(42)45-4-2/h5-16,24-26H,3-4,17H2,1-2H3,(H,35,38)/t24-,25+,26-/m0/s1.

What are the key properties of ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-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-ethoxycarbonylphenyl)-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 672.74 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1S,8R,9S)-11-(4-ethoxycarbonylphenyl)-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 18862455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).