(1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione

C15H13NO4S2 — CID 132941903

IUPAC(1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione
SMILESCOc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3COC(=O)[C@@H]23)cc1
InChIInChI=1S/C15H13NO4S2/c1-19-8-4-2-7(3-5-8)10-11-9(6-20-14(11)17)21-13-12(10)22-15(18)16-13/h2-5,9-11H,6H2,1H3,(H,16,18)/t9-,10-,11+/m0/s1
InChIKeyGYNYKQWCUAPGME-GARJFASQSA-N
MW335.41 g/mol
LogP2.22
Rot. Bonds2

About (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione

(1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione (PubChem CID 132941903) has the molecular formula C15H13NO4S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione.

Molecular Properties

Compound Name(1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione
PubChem CID132941903
Molecular FormulaC15H13NO4S2
Molecular Weight335.41 g/mol
Exact Mass335.03
IUPAC Name(1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione
SMILESCOc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3COC(=O)[C@@H]23)cc1
InChIInChI=1S/C15H13NO4S2/c1-19-8-4-2-7(3-5-8)10-11-9(6-20-14(11)17)21-13-12(10)22-15(18)16-13/h2-5,9-11H,6H2,1H3,(H,16,18)/t9-,10-,11+/m0/s1
InChIKeyGYNYKQWCUAPGME-GARJFASQSA-N
XLogP2.22
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione with MolForge

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Related Compounds

(1S,2S,3S,4S,11S,13S,14S,15R,16R,23R)-4,16-bis(4-methoxyphenyl)-6,10,18,22-tetrathia-8,20-diazaheptacyclo[12.9.1.02,13.03,11.05,9.015,23.017,21]tetracosa-5(9),17(21)-diene-7,19-dione
CID 124769083
(1S,2S,3R,4R,11S,13S,14S,15S,16S,23R)-4,16-bis(4-methoxyphenyl)-6,10,18,22-tetrathia-8,20-diazaheptacyclo[12.9.1.02,13.03,11.05,9.015,23.017,21]tetracosa-5(9),17(21)-diene-7,19-dione
CID 99671527
(5S,6S,7R)-7-(4-methoxyphenyl)-5-methyl-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 51428425
(1S,8R,9R)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 124769375
2-[(1S,8S,9S)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 40629758
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
7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carbaldehyde
CID 3736860
(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
(6S,7S)-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-6-carboxamide
CID 940456
8-(4-methoxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850262
(3S,4S)-3-(4-methoxyphenyl)-4-methyloxolan-2-one
CID 12063777

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione?
The IUPAC name of (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione (CID 132941903) is (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione.
What is the SMILES notation for (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione?
The canonical SMILES for (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione is COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3COC(=O)[C@@H]23)cc1.
What is the InChIKey of (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione?
The InChIKey is GYNYKQWCUAPGME-GARJFASQSA-N. The full InChI is InChI=1S/C15H13NO4S2/c1-19-8-4-2-7(3-5-8)10-11-9(6-20-14(11)17)21-13-12(10)22-15(18)16-13/h2-5,9-11H,6H2,1H3,(H,16,18)/t9-,10-,11+/m0/s1.
What are the key properties of (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione?
(1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione has a molecular weight of 335.41 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-8-(4-methoxyphenyl)-11-oxa-2,6-dithia-4-azatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10-dione is sourced from PubChem (CID 132941903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).