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

C30H29N3O9S2 — CID 21227574

About ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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 21227574) has the molecular formula C30H29N3O9S2 and a molecular weight of 639.71 g/mol. Its IUPAC name is ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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: 21227574
• Molecular Formula: C30H29N3O9S2
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.13
• IUPAC Name: ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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)N4CCOCC4)C(c4ccc(O)c(OC)c4)C3C2=O)cc1
• InChI: InChI=1S/C30H29N3O9S2/c1-3-42-29(38)16-4-7-18(8-5-16)33-26(36)23-22(17-6-9-19(34)20(14-17)40-2)25-28(43-24(23)27(33)37)32(30(39)44-25)15-21(35)31-10-12-41-13-11-31/h4-9,14,22-24,34H,3,10-13,15H2,1-2H3
• InChIKey: DPYRKUVDGCUMET-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 144.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	2.46
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-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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 21227574) is ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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)N4CCOCC4)C(c4ccc(O)c(OC)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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 DPYRKUVDGCUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O9S2/c1-3-42-29(38)16-4-7-18(8-5-16)33-26(36)23-22(17-6-9-19(34)20(14-17)40-2)25-28(43-24(23)27(33)37)32(30(39)44-25)15-21(35)31-10-12-41-13-11-31/h4-9,14,22-24,34H,3,10-13,15H2,1-2H3.

What are the key properties of ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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 639.71 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-(4-hydroxy-3-methoxyphenyl)-4-(2-morpholin-4-yl-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 21227574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).