ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C29H23N3O8S2 — CID 16635091

About ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 16635091) has the molecular formula C29H23N3O8S2 and a molecular weight of 605.65 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 16635091
• Molecular Formula: C29H23N3O8S2
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.09
• IUPAC Name: ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)[C@H](c4ccco4)C3C2=O)cc1
• InChI: InChI=1S/C29H23N3O8S2/c1-2-39-28(37)15-5-9-17(10-6-15)32-25(35)22-21(19-4-3-13-40-19)24-27(41-23(22)26(32)36)31(29(38)42-24)14-20(34)30-16-7-11-18(33)12-8-16/h3-13,21-23,33H,2,14H2,1H3,(H,30,34)/t21-,22?,23?/m1/s1
• InChIKey: BVWYWBJWEZUHEI-DDRJZQQSSA-N
• XLogP: 3.82
• TPSA: 148.15 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	605.65
LogP ≤ 5	3.82
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 16635091) is ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)[C@H](c4ccco4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is BVWYWBJWEZUHEI-DDRJZQQSSA-N. The full InChI is InChI=1S/C29H23N3O8S2/c1-2-39-28(37)15-5-9-17(10-6-15)32-25(35)22-21(19-4-3-13-40-19)24-27(41-23(22)26(32)36)31(29(38)42-24)14-20(34)30-16-7-11-18(33)12-8-16/h3-13,21-23,33H,2,14H2,1H3,(H,30,34)/t21-,22?,23?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 605.65 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-(furan-2-yl)-4-[2-(4-hydroxyanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 16635091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).