2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C27H17BrF3N3O5S2 — CID 16634646

IUPAC2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H17BrF3N3O5S2/c28-14-6-8-16(9-7-14)34-23(36)20-19(17-5-2-10-39-17)22-25(40-21(20)24(34)37)33(26(38)41-22)12-18(35)32-15-4-1-3-13(11-15)27(29,30)31/h1-11,19-21H,12H2,(H,32,35)/t19-,20?,21?/m1/s1
InChIKeyBNSONMIYIOYYKE-QNGMFEMESA-N
MW664.48 g/mol
LogP5.72
Rot. Bonds5

About 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 16634646) has the molecular formula C27H17BrF3N3O5S2 and a molecular weight of 664.48 g/mol. Its IUPAC name is 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID16634646
Molecular FormulaC27H17BrF3N3O5S2
Molecular Weight664.48 g/mol
Exact Mass662.97
IUPAC Name2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H17BrF3N3O5S2/c28-14-6-8-16(9-7-14)34-23(36)20-19(17-5-2-10-39-17)22-25(40-21(20)24(34)37)33(26(38)41-22)12-18(35)32-15-4-1-3-13(11-15)27(29,30)31/h1-11,19-21H,12H2,(H,32,35)/t19-,20?,21?/m1/s1
InChIKeyBNSONMIYIOYYKE-QNGMFEMESA-N
XLogP5.72
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(1R,8R,9R)-8-(furan-2-yl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 19248750
2-[8-(furan-2-yl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 43847794
2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19247538
2-[(1R,8R,9R)-11-(4-fluorophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 19249830
2-[(8S)-11-(4-bromophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16634648
2-[(8S)-8-(3-bromophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16634455
ethyl 4-[(1R,8R,9R)-8-(furan-2-yl)-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 19248210
2-[(8S)-8,11-bis(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 103596477
2-[(1R,8R,9R)-8-(furan-2-yl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 19248480
2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43848742
N-(4-fluorophenyl)-2-[(1R,8R,9R)-8-(furan-2-yl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249155
2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 19248732

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 16634646) is 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccco1)C1C(=O)N(c3ccc(Br)cc3)C(=O)C1S2)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BNSONMIYIOYYKE-QNGMFEMESA-N. The full InChI is InChI=1S/C27H17BrF3N3O5S2/c28-14-6-8-16(9-7-14)34-23(36)20-19(17-5-2-10-39-17)22-25(40-21(20)24(34)37)33(26(38)41-22)12-18(35)32-15-4-1-3-13(11-15)27(29,30)31/h1-11,19-21H,12H2,(H,32,35)/t19-,20?,21?/m1/s1.
What are the key properties of 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 664.48 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-11-(4-bromophenyl)-8-(furan-2-yl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16634646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).