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

C33H29N3O8S2 — CID 43846222

About ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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 43846222) has the molecular formula C33H29N3O8S2 and a molecular weight of 659.74 g/mol. Its IUPAC name is ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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: 43846222
• Molecular Formula: C33H29N3O8S2
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.14
• IUPAC Name: ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(OC)cc4)[C@@H](c4ccc(OC)cc4)C3C2=O)cc1
• InChI: InChI=1S/C33H29N3O8S2/c1-4-44-32(40)19-5-11-21(12-6-19)36-29(38)26-25(18-7-13-22(42-2)14-8-18)28-31(45-27(26)30(36)39)35(33(41)46-28)17-24(37)34-20-9-15-23(43-3)16-10-20/h5-16,25-27H,4,17H2,1-3H3,(H,34,37)/t25-,26?,27?/m0/s1
• InChIKey: YHOMQHDKSVWLOH-JRFCFUNGSA-N
• XLogP: 4.54
• TPSA: 133.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	4.54
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-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 43846222) is ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(OC)cc4)[C@@H](c4ccc(OC)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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 YHOMQHDKSVWLOH-JRFCFUNGSA-N. The full InChI is InChI=1S/C33H29N3O8S2/c1-4-44-32(40)19-5-11-21(12-6-19)36-29(38)26-25(18-7-13-22(42-2)14-8-18)28-31(45-27(26)30(36)39)35(33(41)46-28)17-24(37)34-20-9-15-23(43-3)16-10-20/h5-16,25-27H,4,17H2,1-3H3,(H,34,37)/t25-,26?,27?/m0/s1.

What are the key properties of ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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 659.74 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8R)-4-[2-(4-methoxyanilino)-2-oxoethyl]-8-(4-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 43846222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).