(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C26H21Br2N3O6S2 — CID 78581908

IUPAC(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21)N1CCOCC1
InChIInChI=1S/C26H21Br2N3O6S2/c27-13-1-4-15(5-2-13)31-24(33)20-19(21-23(29-26(35)39-21)38-22(20)25(31)34)16-11-14(28)3-6-17(16)37-12-18(32)30-7-9-36-10-8-30/h1-6,11,19-20,22H,7-10,12H2,(H,29,35)/t19-,20?,22?/m1/s1
InChIKeyMADFDIKEDGQJCH-VRKFHHGPSA-N
MW695.41 g/mol
LogP3.99
Rot. Bonds5

About (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 78581908) has the molecular formula C26H21Br2N3O6S2 and a molecular weight of 695.41 g/mol. Its IUPAC name is (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID78581908
Molecular FormulaC26H21Br2N3O6S2
Molecular Weight695.41 g/mol
Exact Mass692.92
IUPAC Name(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21)N1CCOCC1
InChIInChI=1S/C26H21Br2N3O6S2/c27-13-1-4-15(5-2-13)31-24(33)20-19(21-23(29-26(35)39-21)38-22(20)25(31)34)16-11-14(28)3-6-17(16)37-12-18(32)30-7-9-36-10-8-30/h1-6,11,19-20,22H,7-10,12H2,(H,29,35)/t19-,20?,22?/m1/s1
InChIKeyMADFDIKEDGQJCH-VRKFHHGPSA-N
XLogP3.99
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-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

(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78580279
(1R,8R,9R)-11-(4-bromophenyl)-8-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19254120
11-(4-bromophenyl)-8-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43851902
(9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78580478
11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852100
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
(9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 78581226
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
11-(4-fluorophenyl)-8-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852910
11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852928
(1R,8R,9R)-11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19255092
8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852856

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 78581908) is (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-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 (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21)N1CCOCC1.
What is the InChIKey of (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is MADFDIKEDGQJCH-VRKFHHGPSA-N. The full InChI is InChI=1S/C26H21Br2N3O6S2/c27-13-1-4-15(5-2-13)31-24(33)20-19(21-23(29-26(35)39-21)38-22(20)25(31)34)16-11-14(28)3-6-17(16)37-12-18(32)30-7-9-36-10-8-30/h1-6,11,19-20,22H,7-10,12H2,(H,29,35)/t19-,20?,22?/m1/s1.
What are the key properties of (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
(8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 695.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-(4-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78581908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).