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

C12H8N2O4S2 — CID 11889596

IUPAC(1R,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1NC(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@H](c3ccco3)[C@@H]12
InChIInChI=1S/C12H8N2O4S2/c15-9-6-5(4-2-1-3-18-4)8-11(14-12(17)20-8)19-7(6)10(16)13-9/h1-3,5-7H,(H,14,17)(H,13,15,16)/t5-,6-,7-/m1/s1
InChIKeyZBSYMJOOCQVTLP-FSDSQADBSA-N
MW308.34 g/mol
LogP0.91
Rot. Bonds1

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

(1R,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 11889596) has the molecular formula C12H8N2O4S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1R,8S,9S)-8-(furan-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,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID11889596
Molecular FormulaC12H8N2O4S2
Molecular Weight308.34 g/mol
Exact Mass307.99
IUPAC Name(1R,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1NC(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@H](c3ccco3)[C@@H]12
InChIInChI=1S/C12H8N2O4S2/c15-9-6-5(4-2-1-3-18-4)8-11(14-12(17)20-8)19-7(6)10(16)13-9/h1-3,5-7H,(H,14,17)(H,13,15,16)/t5-,6-,7-/m1/s1
InChIKeyZBSYMJOOCQVTLP-FSDSQADBSA-N
XLogP0.91
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
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,8S,9S)-8-(furan-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

(1S,8R,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 7066222
(1S,8S,9R)-8-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 7066223
8-(furan-2-yl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850176
2-[(1R,2R,9S,10R,11S,12S,16S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 124767116
(2S)-2-[(1S,2R,9S,10S,11S,12R,16R)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 98185894
2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
CID 19252154
2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide
CID 19250220
(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
CID 6988867
3-(furan-2-yl)-1,3,3a,4-tetrahydroindol-2-one
CID 123642608
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-(furan-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,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 11889596) is (1R,8S,9S)-8-(furan-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,8S,9S)-8-(furan-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,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1NC(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@H](c3ccco3)[C@@H]12.
What is the InChIKey of (1R,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is ZBSYMJOOCQVTLP-FSDSQADBSA-N. The full InChI is InChI=1S/C12H8N2O4S2/c15-9-6-5(4-2-1-3-18-4)8-11(14-12(17)20-8)19-7(6)10(16)13-9/h1-3,5-7H,(H,14,17)(H,13,15,16)/t5-,6-,7-/m1/s1.
What are the key properties of (1R,8S,9S)-8-(furan-2-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(1R,8S,9S)-8-(furan-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 308.34 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-(furan-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 11889596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).