ethyl 4-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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

C35H27N3O7S2 — CID 19254398

About ethyl 4-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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 19254398) has the molecular formula C35H27N3O7S2 and a molecular weight of 665.75 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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: 19254398
• Molecular Formula: C35H27N3O7S2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.13
• IUPAC Name: ethyl 4-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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)[C@H]3[C@H](c4ccccc4OCC(=O)Nc4ccc5ccccc5c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C35H27N3O7S2/c1-2-44-34(42)20-12-15-23(16-13-20)38-32(40)28-27(29-31(37-35(43)47-29)46-30(28)33(38)41)24-9-5-6-10-25(24)45-18-26(39)36-22-14-11-19-7-3-4-8-21(19)17-22/h3-17,27-28,30H,2,18H2,1H3,(H,36,39)(H,37,43)/t27-,28-,30+/m0/s1
• InChIKey: GQTPVEXOWGKQCQ-TWLDFKIOSA-N
• XLogP: 5.58
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	5.58
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-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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 19254398) is ethyl 4-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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)[C@H]3[C@H](c4ccccc4OCC(=O)Nc4ccc5ccccc5c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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 GQTPVEXOWGKQCQ-TWLDFKIOSA-N. The full InChI is InChI=1S/C35H27N3O7S2/c1-2-44-34(42)20-12-15-23(16-13-20)38-32(40)28-27(29-31(37-35(43)47-29)46-30(28)33(38)41)24-9-5-6-10-25(24)45-18-26(39)36-22-14-11-19-7-3-4-8-21(19)17-22/h3-17,27-28,30H,2,18H2,1H3,(H,36,39)(H,37,43)/t27-,28-,30+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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 665.75 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-8-[2-[2-(naphthalen-2-ylamino)-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 19254398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).