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

C29H27N3O8S2 — CID 18862495

About ethyl 4-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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 18862495) has the molecular formula C29H27N3O8S2 and a molecular weight of 609.68 g/mol. Its IUPAC name is ethyl 4-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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: 18862495
• Molecular Formula: C29H27N3O8S2
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.12
• IUPAC Name: ethyl 4-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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)[C@@H]3[C@H](c4ccccc4O)c4sc(=O)n(CC(=O)N5CCOCC5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C29H27N3O8S2/c1-2-40-28(37)16-7-9-17(10-8-16)32-25(35)22-21(18-5-3-4-6-19(18)33)24-27(41-23(22)26(32)36)31(29(38)42-24)15-20(34)30-11-13-39-14-12-30/h3-10,21-23,33H,2,11-15H2,1H3/t21-,22+,23-/m0/s1
• InChIKey: KRKITDGCEJVIFX-ZRBLBEILSA-N
• XLogP: 2.45
• TPSA: 135.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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 18862495) is ethyl 4-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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)[C@@H]3[C@H](c4ccccc4O)c4sc(=O)n(CC(=O)N5CCOCC5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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 KRKITDGCEJVIFX-ZRBLBEILSA-N. The full InChI is InChI=1S/C29H27N3O8S2/c1-2-40-28(37)16-7-9-17(10-8-16)32-25(35)22-21(18-5-3-4-6-19(18)33)24-27(41-23(22)26(32)36)31(29(38)42-24)15-20(34)30-11-13-39-14-12-30/h3-10,21-23,33H,2,11-15H2,1H3/t21-,22+,23-/m0/s1.

What are the key properties of ethyl 4-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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 609.68 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,8R,9S)-8-(2-hydroxyphenyl)-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 18862495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).