methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate

C16H11BrN2O5S2 — CID 98358907

IUPACmethyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C16H11BrN2O5S2/c1-24-15(22)9-8-11(25-12-10(9)26-16(23)18-12)14(21)19(13(8)20)7-4-2-6(17)3-5-7/h2-5,8-9,11H,1H3,(H,18,23)/t8-,9-,11+/m0/s1
InChIKeyIVWIRFXXLFTTTL-ATZCPNFKSA-N
MW455.31 g/mol
LogP2.12
Rot. Bonds2

About methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate

methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate (PubChem CID 98358907) has the molecular formula C16H11BrN2O5S2 and a molecular weight of 455.31 g/mol. Its IUPAC name is methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate
PubChem CID98358907
Molecular FormulaC16H11BrN2O5S2
Molecular Weight455.31 g/mol
Exact Mass453.93
IUPAC Namemethyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C16H11BrN2O5S2/c1-24-15(22)9-8-11(25-12-10(9)26-16(23)18-12)14(21)19(13(8)20)7-4-2-6(17)3-5-7/h2-5,8-9,11H,1H3,(H,18,23)/t8-,9-,11+/m0/s1
InChIKeyIVWIRFXXLFTTTL-ATZCPNFKSA-N
XLogP2.12
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate with MolForge

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Related Compounds

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
(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-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
2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 78580229
ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 43852016
2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43851905
2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78580203
2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 43851933
(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
11-(4-bromophenyl)-8-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43851937
(1S,8S,9R)-11-(4-bromophenyl)-8-(2-hydroxy-5-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92853673
(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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate?
The IUPAC name of methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate (CID 98358907) is methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate?
The canonical SMILES for methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate is COC(=O)[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12.
What is the InChIKey of methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate?
The InChIKey is IVWIRFXXLFTTTL-ATZCPNFKSA-N. The full InChI is InChI=1S/C16H11BrN2O5S2/c1-24-15(22)9-8-11(25-12-10(9)26-16(23)18-12)14(21)19(13(8)20)7-4-2-6(17)3-5-7/h2-5,8-9,11H,1H3,(H,18,23)/t8-,9-,11+/m0/s1.
What are the key properties of methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate?
methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate has a molecular weight of 455.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-8-carboxylate is sourced from PubChem (CID 98358907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).