(8S)-8-[4-(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

C27H22F3N3O6S2 — CID 78580589

IUPAC(8S)-8-[4-(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
SMILESO=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1)N1CCOCC1
InChIInChI=1S/C27H22F3N3O6S2/c28-27(29,30)16-3-1-2-4-17(16)33-24(35)20-19(21-23(31-26(37)41-21)40-22(20)25(33)36)14-5-7-15(8-6-14)39-13-18(34)32-9-11-38-12-10-32/h1-8,19-20,22H,9-13H2,(H,31,37)/t19-,20?,22?/m1/s1
InChIKeyIEOZBRRZXVZOIU-VRKFHHGPSA-N
MW605.62 g/mol
LogP3.49
Rot. Bonds5

About (8S)-8-[4-(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

(8S)-8-[4-(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 (PubChem CID 78580589) has the molecular formula C27H22F3N3O6S2 and a molecular weight of 605.62 g/mol. Its IUPAC name is (8S)-8-[4-(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.

Molecular Properties

Compound Name(8S)-8-[4-(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
PubChem CID78580589
Molecular FormulaC27H22F3N3O6S2
Molecular Weight605.62 g/mol
Exact Mass605.09
IUPAC Name(8S)-8-[4-(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
SMILESO=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1)N1CCOCC1
InChIInChI=1S/C27H22F3N3O6S2/c28-27(29,30)16-3-1-2-4-17(16)33-24(35)20-19(21-23(31-26(37)41-21)40-22(20)25(33)36)14-5-7-15(8-6-14)39-13-18(34)32-9-11-38-12-10-32/h1-8,19-20,22H,9-13H2,(H,31,37)/t19-,20?,22?/m1/s1
InChIKeyIEOZBRRZXVZOIU-VRKFHHGPSA-N
XLogP3.49
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 53.49
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-[4-(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 with MolForge

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Related Compounds

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
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
8-[3-(2-oxo-2-piperidin-1-ylethoxy)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 43852801
ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 43852790
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
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-(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
N-[3-(trifluoromethyl)phenyl]-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852780
(1R,8R,9R)-11-(4-methylphenyl)-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 19253958
N-(3,4-dichlorophenyl)-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852793
N-[2-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254968

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[4-(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?
The IUPAC name of (8S)-8-[4-(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 78580589) is (8S)-8-[4-(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.
What is the SMILES notation for (8S)-8-[4-(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?
The canonical SMILES for (8S)-8-[4-(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 is O=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1)N1CCOCC1.
What is the InChIKey of (8S)-8-[4-(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?
The InChIKey is IEOZBRRZXVZOIU-VRKFHHGPSA-N. The full InChI is InChI=1S/C27H22F3N3O6S2/c28-27(29,30)16-3-1-2-4-17(16)33-24(35)20-19(21-23(31-26(37)41-21)40-22(20)25(33)36)14-5-7-15(8-6-14)39-13-18(34)32-9-11-38-12-10-32/h1-8,19-20,22H,9-13H2,(H,31,37)/t19-,20?,22?/m1/s1.
What are the key properties of (8S)-8-[4-(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?
(8S)-8-[4-(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 has a molecular weight of 605.62 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[4-(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 is sourced from PubChem (CID 78580589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).