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

C35H32FN3O6S2 — CID 43848760

IUPACethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(C(C)(C)C)cc2)C2C(=O)N(c4ccc(F)cc4)C(=O)C2S3)cc1
InChIInChI=1S/C35H32FN3O6S2/c1-5-45-33(43)20-8-14-23(15-9-20)37-25(40)18-38-32-29(47-34(38)44)26(19-6-10-21(11-7-19)35(2,3)4)27-28(46-32)31(42)39(30(27)41)24-16-12-22(36)13-17-24/h6-17,26-28H,5,18H2,1-4H3,(H,37,40)
InChIKeyGTYLRVQYCGWSFM-UHFFFAOYSA-N
MW673.79 g/mol
LogP5.96
Rot. Bonds7

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

ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 43848760) has the molecular formula C35H32FN3O6S2 and a molecular weight of 673.79 g/mol. Its IUPAC name is ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
PubChem CID43848760
Molecular FormulaC35H32FN3O6S2
Molecular Weight673.79 g/mol
Exact Mass673.17
IUPAC Nameethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(C(C)(C)C)cc2)C2C(=O)N(c4ccc(F)cc4)C(=O)C2S3)cc1
InChIInChI=1S/C35H32FN3O6S2/c1-5-45-33(43)20-8-14-23(15-9-20)37-25(40)18-38-32-29(47-34(38)44)26(19-6-10-21(11-7-19)35(2,3)4)27-28(46-32)31(42)39(30(27)41)24-16-12-22(36)13-17-24/h6-17,26-28H,5,18H2,1-4H3,(H,37,40)
InChIKeyGTYLRVQYCGWSFM-UHFFFAOYSA-N
XLogP5.96
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 55.96
H-Bond Donors ≤ 51
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-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(1S,8R,9S)-8-(4-tert-butylphenyl)-4-[2-(4-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862418
ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862214
ethyl 4-[(1S,8R,9S)-4-(2-anilino-2-oxoethyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862394
ethyl 4-[[2-[8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 43848762
2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 19249686
ethyl 4-[8-[4-(dimethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847328
ethyl 4-[8-[4-(diethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847329
ethyl 4-[(1R,8R,9R)-8-(4-tert-butylphenyl)-4-[2-(3-methylanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248201
ethyl 4-[(1R,8R,9R)-8-(4-fluorophenyl)-4-[2-(naphthalen-2-ylamino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19248264
2-[(8R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 43846032
ethyl 4-[[2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 19249714
ethyl 4-[(1S,8R,9S)-8-(3,4-dimethoxyphenyl)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 18862427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 43848760) is ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)C(c2ccc(C(C)(C)C)cc2)C2C(=O)N(c4ccc(F)cc4)C(=O)C2S3)cc1.
What is the InChIKey of ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
The InChIKey is GTYLRVQYCGWSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O6S2/c1-5-45-33(43)20-8-14-23(15-9-20)37-25(40)18-38-32-29(47-34(38)44)26(19-6-10-21(11-7-19)35(2,3)4)27-28(46-32)31(42)39(30(27)41)24-16-12-22(36)13-17-24/h6-17,26-28H,5,18H2,1-4H3,(H,37,40).
What are the key properties of ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate has a molecular weight of 673.79 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 43848760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).