ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C32H27N3O8S2 — CID 18862390

About ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 18862390) has the molecular formula C32H27N3O8S2 and a molecular weight of 645.72 g/mol. Its IUPAC name is ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 18862390
• Molecular Formula: C32H27N3O8S2
• Molecular Weight: 645.72 g/mol
• Exact Mass: 645.12
• IUPAC Name: ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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](c4ccc(O)c(OC)c4)c4sc(=O)n(CC(=O)Nc5ccccc5)c4S[C@@H]3C2=O)cc1
• InChI: InChI=1S/C32H27N3O8S2/c1-3-43-31(40)17-9-12-20(13-10-17)35-28(38)25-24(18-11-14-21(36)22(15-18)42-2)27-30(44-26(25)29(35)39)34(32(41)45-27)16-23(37)33-19-7-5-4-6-8-19/h4-15,24-26,36H,3,16H2,1-2H3,(H,33,37)/t24-,25+,26-/m0/s1
• InChIKey: IDBUIZDVSIATAC-NXCFDTQHSA-N
• XLogP: 4.24
• TPSA: 144.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.72
LogP ≤ 5	4.24
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 18862390) is ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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](c4ccc(O)c(OC)c4)c4sc(=O)n(CC(=O)Nc5ccccc5)c4S[C@@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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 IDBUIZDVSIATAC-NXCFDTQHSA-N. The full InChI is InChI=1S/C32H27N3O8S2/c1-3-43-31(40)17-9-12-20(13-10-17)35-28(38)25-24(18-11-14-21(36)22(15-18)42-2)27-30(44-26(25)29(35)39)34(32(41)45-27)16-23(37)33-19-7-5-4-6-8-19/h4-15,24-26,36H,3,16H2,1-2H3,(H,33,37)/t24-,25+,26-/m0/s1.

What are the key properties of ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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 645.72 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-hydroxy-3-methoxyphenyl)-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 18862390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).