ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate

C31H24FN3O7S2 — CID 19255089

IUPACethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]34)c2)cc1
InChIInChI=1S/C31H24FN3O7S2/c1-2-41-30(39)16-6-10-19(11-7-16)33-22(36)15-42-21-5-3-4-17(14-21)23-24-26(43-27-25(23)44-31(40)34-27)29(38)35(28(24)37)20-12-8-18(32)9-13-20/h3-14,23-24,26H,2,15H2,1H3,(H,33,36)(H,34,40)/t23-,24-,26+/m0/s1
InChIKeyWWGOAHJXXZLBFL-KYPHJKQUSA-N
MW633.68 g/mol
LogP4.57
Rot. Bonds8

About ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (PubChem CID 19255089) has the molecular formula C31H24FN3O7S2 and a molecular weight of 633.68 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
PubChem CID19255089
Molecular FormulaC31H24FN3O7S2
Molecular Weight633.68 g/mol
Exact Mass633.10
IUPAC Nameethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]34)c2)cc1
InChIInChI=1S/C31H24FN3O7S2/c1-2-41-30(39)16-6-10-19(11-7-16)33-22(36)15-42-21-5-3-4-17(14-21)23-24-26(43-27-25(23)44-31(40)34-27)29(38)35(28(24)37)20-12-8-18(32)9-13-20/h3-14,23-24,26H,2,15H2,1H3,(H,33,36)(H,34,40)/t23-,24-,26+/m0/s1
InChIKeyWWGOAHJXXZLBFL-KYPHJKQUSA-N
XLogP4.57
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.68
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[8-[3-[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 43852166
ethyl 4-[(8S)-8-[3-[2-(4-hydroxyanilino)-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 78579520
ethyl 4-[(1R,8R,9R)-8-[3-[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]benzoate
CID 19254337
N-(4-fluorophenyl)-2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19255087
ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 19254459
ethyl 4-[8-[3-[2-(3,4-dichloroanilino)-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 43852181
ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 43852799
N-(4-methylphenyl)-2-[3-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19253952
ethyl 4-[[2-[3-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetyl]amino]benzoate
CID 78580583
ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 43850781
N-(4-methoxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852551
N-(4-chlorophenyl)-2-[3-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (CID 19255089) is ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2cccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(c5ccc(F)cc5)C(=O)[C@@H]34)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?
The InChIKey is WWGOAHJXXZLBFL-KYPHJKQUSA-N. The full InChI is InChI=1S/C31H24FN3O7S2/c1-2-41-30(39)16-6-10-19(11-7-16)33-22(36)15-42-21-5-3-4-17(14-21)23-24-26(43-27-25(23)44-31(40)34-27)29(38)35(28(24)37)20-12-8-18(32)9-13-20/h3-14,23-24,26H,2,15H2,1H3,(H,33,36)(H,34,40)/t23-,24-,26+/m0/s1.
What are the key properties of ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?
ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate has a molecular weight of 633.68 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 19255089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).