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

C32H27N3O7S2 — CID 78581553

About ethyl 4-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 78581553) has the molecular formula C32H27N3O7S2 and a molecular weight of 629.72 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 78581553
• Molecular Formula: C32H27N3O7S2
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.13
• IUPAC Name: ethyl 4-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCC(=O)Nc4ccc(C)cc4)C3C2=O)cc1
• InChI: InChI=1S/C32H27N3O7S2/c1-3-41-31(39)18-10-14-20(15-11-18)35-29(37)25-24(26-28(34-32(40)44-26)43-27(25)30(35)38)21-6-4-5-7-22(21)42-16-23(36)33-19-12-8-17(2)9-13-19/h4-15,24-25,27H,3,16H2,1-2H3,(H,33,36)(H,34,40)/t24-,25?,27?/m1/s1
• InChIKey: XGRIXMPGTYYWGX-VTRCLXOYSA-N
• XLogP: 4.73
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 78581553) is ethyl 4-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4OCC(=O)Nc4ccc(C)cc4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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 XGRIXMPGTYYWGX-VTRCLXOYSA-N. The full InChI is InChI=1S/C32H27N3O7S2/c1-3-41-31(39)18-10-14-20(15-11-18)35-29(37)25-24(26-28(34-32(40)44-26)43-27(25)30(35)38)21-6-4-5-7-22(21)42-16-23(36)33-19-12-8-17(2)9-13-19/h4-15,24-25,27H,3,16H2,1-2H3,(H,33,36)(H,34,40)/t24-,25?,27?/m1/s1.

What are the key properties of ethyl 4-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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 629.72 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-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 78581553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).