(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C24H21BrN2O3S2 — CID 78578603

IUPAC(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCC(C)(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
InChIInChI=1S/C24H21BrN2O3S2/c1-24(2,3)13-6-4-12(5-7-13)16-17-19(31-20-18(16)32-23(30)26-20)22(29)27(21(17)28)15-10-8-14(25)9-11-15/h4-11,16-17,19H,1-3H3,(H,26,30)/t16-,17?,19?/m1/s1
InChIKeyCWFASBAXEGTEOI-LRYGQEGESA-N
MW529.48 g/mol
LogP5.29
Rot. Bonds2

About (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78578603) has the molecular formula C24H21BrN2O3S2 and a molecular weight of 529.48 g/mol. Its IUPAC name is (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID78578603
Molecular FormulaC24H21BrN2O3S2
Molecular Weight529.48 g/mol
Exact Mass528.02
IUPAC Name(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCC(C)(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
InChIInChI=1S/C24H21BrN2O3S2/c1-24(2,3)13-6-4-12(5-7-13)16-17-19(31-20-18(16)32-23(30)26-20)22(29)27(21(17)28)15-10-8-14(25)9-11-15/h4-11,16-17,19H,1-3H3,(H,26,30)/t16-,17?,19?/m1/s1
InChIKeyCWFASBAXEGTEOI-LRYGQEGESA-N
XLogP5.29
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,8S,9R)-11-(4-bromophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51574602
11-(4-bromophenyl)-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849851
8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 3639154
(1S,8R,9S)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92540129
(1R,8R,9R)-11-(4-bromophenyl)-8-[4-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251310
(1S,8R,9S)-11-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51515471
(8S)-11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581993
(1R,8R,9R)-8-(4-chlorophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251644
(8S)-11-(4-methoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581252
(1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98152037
(1R,8R,9R)-8-(4-fluorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251462
(1S,8S,9S)-8-(4-methylphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51579009

Frequently Asked Questions

What is the IUPAC name of (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78578603) is (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CC(C)(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1.
What is the InChIKey of (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is CWFASBAXEGTEOI-LRYGQEGESA-N. The full InChI is InChI=1S/C24H21BrN2O3S2/c1-24(2,3)13-6-4-12(5-7-13)16-17-19(31-20-18(16)32-23(30)26-20)22(29)27(21(17)28)15-10-8-14(25)9-11-15/h4-11,16-17,19H,1-3H3,(H,26,30)/t16-,17?,19?/m1/s1.
What are the key properties of (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 529.48 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78578603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).