(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

C20H13BrN2O3S2 — CID 51574602

IUPAC(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
SMILESO=C1[C@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2O3S2/c21-11-6-8-12(9-7-11)23-18(24)14-13(10-4-2-1-3-5-10)15-17(22-20(26)28-15)27-16(14)19(23)25/h1-9,13-14,16H,(H,22,26)/t13-,14+,16-/m1/s1
InChIKeyBEIMPRFIOSBXAZ-IJEWVQPXSA-N
MW473.37 g/mol
LogP3.99
Rot. Bonds2

About (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

(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 (PubChem CID 51574602) has the molecular formula C20H13BrN2O3S2 and a molecular weight of 473.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51574602
Molecular FormulaC20H13BrN2O3S2
Molecular Weight473.37 g/mol
Exact Mass471.96
IUPAC Name(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
SMILESO=C1[C@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2O3S2/c21-11-6-8-12(9-7-11)23-18(24)14-13(10-4-2-1-3-5-10)15-17(22-20(26)28-15)27-16(14)19(23)25/h1-9,13-14,16H,(H,22,26)/t13-,14+,16-/m1/s1
InChIKeyBEIMPRFIOSBXAZ-IJEWVQPXSA-N
XLogP3.99
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 53.99
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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
11-(4-nitrophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850019
(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
(1S,8S,9R)-11-(4-ethoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 6559988
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
11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850333
(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
11-(4-fluorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850327
(1R,8R,9R)-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251646
11-(4-methoxyphenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (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?
The InChIKey is BEIMPRFIOSBXAZ-IJEWVQPXSA-N. The full InChI is InChI=1S/C20H13BrN2O3S2/c21-11-6-8-12(9-7-11)23-18(24)14-13(10-4-2-1-3-5-10)15-17(22-20(26)28-15)27-16(14)19(23)25/h1-9,13-14,16H,(H,22,26)/t13-,14+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.37 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51574602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).