2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

C25H20BrN3O8S2 — CID 78581450

About 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid

2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (PubChem CID 78581450) has the molecular formula C25H20BrN3O8S2 and a molecular weight of 634.49 g/mol. Its IUPAC name is 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• PubChem CID: 78581450
• Molecular Formula: C25H20BrN3O8S2
• Molecular Weight: 634.49 g/mol
• Exact Mass: 632.99
• IUPAC Name: 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
• SMILES: COc1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)cc1
• InChI: InChI=1S/C25H20BrN3O8S2/c1-36-13-5-3-12(4-6-13)27-16(30)10-37-15-7-2-11(26)8-14(15)18-19-21(38-22-20(18)39-25(35)28-22)24(34)29(23(19)33)9-17(31)32/h2-8,18-19,21H,9-10H2,1H3,(H,27,30)(H,28,35)(H,31,32)/t18-,19?,21?/m1/s1
• InChIKey: UFVRPADZYJTHGB-LWEYNCJUSA-N
• XLogP: 2.90
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.49
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
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 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The IUPAC name of 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid (CID 78581450) is 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid.

What is the SMILES notation for 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The canonical SMILES for 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is COc1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2c3sc(=O)[nH]c3SC3C(=O)N(CC(=O)O)C(=O)C32)cc1.

What is the InChIKey of 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

The InChIKey is UFVRPADZYJTHGB-LWEYNCJUSA-N. The full InChI is InChI=1S/C25H20BrN3O8S2/c1-36-13-5-3-12(4-6-13)27-16(30)10-37-15-7-2-11(26)8-14(15)18-19-21(38-22-20(18)39-25(35)28-22)24(34)29(23(19)33)9-17(31)32/h2-8,18-19,21H,9-10H2,1H3,(H,27,30)(H,28,35)(H,31,32)/t18-,19?,21?/m1/s1.

What are the key properties of 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid?

2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid has a molecular weight of 634.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid is sourced from PubChem (CID 78581450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).