(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

C18H12N2O3S3 — CID 19251646

IUPAC(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
SMILESO=C1[C@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C18H12N2O3S3/c21-16-12-11(10-7-4-8-24-10)13-15(19-18(23)26-13)25-14(12)17(22)20(16)9-5-2-1-3-6-9/h1-8,11-12,14H,(H,19,23)/t11-,12-,14+/m0/s1
InChIKeyDSSXDTOLNQDRKB-SGMGOOAPSA-N
MW400.51 g/mol
LogP3.29
Rot. Bonds2

About (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

(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 (PubChem CID 19251646) has the molecular formula C18H12N2O3S3 and a molecular weight of 400.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19251646
Molecular FormulaC18H12N2O3S3
Molecular Weight400.51 g/mol
Exact Mass400.00
IUPAC Name(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
SMILESO=C1[C@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C18H12N2O3S3/c21-16-12-11(10-7-4-8-24-10)13-15(19-18(23)26-13)25-14(12)17(22)20(16)9-5-2-1-3-6-9/h1-8,11-12,14H,(H,19,23)/t11-,12-,14+/m0/s1
InChIKeyDSSXDTOLNQDRKB-SGMGOOAPSA-N
XLogP3.29
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.29
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-phenyl-8-thiophen-2-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

(1R,8R,9R)-11-(4-nitrophenyl)-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251463
(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,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
(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
8-(2-hydroxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849793
(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
(1R,2S,9S,10R,11R,12R,16S)-14-(4-fluorophenyl)-9-thiophen-2-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 98156836
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
(1R,8R,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 98350349
(9S)-14-(4-chlorophenyl)-9-thiophen-2-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 103596805

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@H](c3cccs3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is DSSXDTOLNQDRKB-SGMGOOAPSA-N. The full InChI is InChI=1S/C18H12N2O3S3/c21-16-12-11(10-7-4-8-24-10)13-15(19-18(23)26-13)25-14(12)17(22)20(16)9-5-2-1-3-6-9/h1-8,11-12,14H,(H,19,23)/t11-,12-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.51 g/mol, XLogP of 3.29, 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-phenyl-8-thiophen-2-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 19251646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).