(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

C26H21BrClN3O6S2 — CID 78580279

IUPAC(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
SMILESO=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)N1CCOCC1
InChIInChI=1S/C26H21BrClN3O6S2/c27-13-1-6-17(37-12-18(32)30-7-9-36-10-8-30)16(11-13)19-20-22(38-23-21(19)39-26(35)29-23)25(34)31(24(20)33)15-4-2-14(28)3-5-15/h1-6,11,19-20,22H,7-10,12H2,(H,29,35)/t19-,20?,22?/m1/s1
InChIKeyDQRHVGNHAZSIFC-VRKFHHGPSA-N
MW650.96 g/mol
LogP3.89
Rot. Bonds5

About (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

(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 (PubChem CID 78580279) has the molecular formula C26H21BrClN3O6S2 and a molecular weight of 650.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID78580279
Molecular FormulaC26H21BrClN3O6S2
Molecular Weight650.96 g/mol
Exact Mass648.97
IUPAC Name(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
SMILESO=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)N1CCOCC1
InChIInChI=1S/C26H21BrClN3O6S2/c27-13-1-6-17(37-12-18(32)30-7-9-36-10-8-30)16(11-13)19-20-22(38-23-21(19)39-26(35)29-23)25(34)31(24(20)33)15-4-2-14(28)3-5-15/h1-6,11,19-20,22H,7-10,12H2,(H,29,35)/t19-,20?,22?/m1/s1
InChIKeyDQRHVGNHAZSIFC-VRKFHHGPSA-N
XLogP3.89
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.96
LogP ≤ 53.89
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-chlorophenyl)-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-bromophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581908
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
(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
(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-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
2-[4-bromo-2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-phenylacetamide
CID 78581556
(1R,8R,9R)-8-[5-chloro-2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19254785
2-[4-bromo-2-[(1R,8R,9R)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 19254041
8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849940
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
ethyl 2-[4-chloro-2-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 78580990

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is DQRHVGNHAZSIFC-VRKFHHGPSA-N. The full InChI is InChI=1S/C26H21BrClN3O6S2/c27-13-1-6-17(37-12-18(32)30-7-9-36-10-8-30)16(11-13)19-20-22(38-23-21(19)39-26(35)29-23)25(34)31(24(20)33)15-4-2-14(28)3-5-15/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-chlorophenyl)-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-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 650.96 g/mol, XLogP of 3.89, 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-chlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 78580279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).