(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C19H12ClN3O3S2 — CID 19251337

IUPAC(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-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](c3cccnc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN3O3S2/c20-10-3-5-11(6-4-10)23-17(24)13-12(9-2-1-7-21-8-9)14-16(22-19(26)28-14)27-15(13)18(23)25/h1-8,12-13,15H,(H,22,26)/t12-,13-,15+/m0/s1
InChIKeyAMDANLIXEYJRIG-KCQAQPDRSA-N
MW429.91 g/mol
LogP3.28
Rot. Bonds2

About (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19251337) has the molecular formula C19H12ClN3O3S2 and a molecular weight of 429.91 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID19251337
Molecular FormulaC19H12ClN3O3S2
Molecular Weight429.91 g/mol
Exact Mass429.00
IUPAC Name(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-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](c3cccnc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClN3O3S2/c20-10-3-5-11(6-4-10)23-17(24)13-12(9-2-1-7-21-8-9)14-16(22-19(26)28-14)27-15(13)18(23)25/h1-8,12-13,15H,(H,22,26)/t12-,13-,15+/m0/s1
InChIKeyAMDANLIXEYJRIG-KCQAQPDRSA-N
XLogP3.28
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-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

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-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251583
(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
(1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124760100
(1R,2S,9S,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124760097
(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)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581915
(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
8-(4-chlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850027
(8S)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578693
11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849918
(1R,8R,9R)-11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251351

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19251337) is (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-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,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-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](c3cccnc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is AMDANLIXEYJRIG-KCQAQPDRSA-N. The full InChI is InChI=1S/C19H12ClN3O3S2/c20-10-3-5-11(6-4-10)23-17(24)13-12(9-2-1-7-21-8-9)14-16(22-19(26)28-14)27-15(13)18(23)25/h1-8,12-13,15H,(H,22,26)/t12-,13-,15+/m0/s1.
What are the key properties of (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 429.91 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-11-(4-chlorophenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19251337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).