(8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C28H17Cl2F3N2O4S2 — CID 78578597

IUPAC(8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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=C1C2Sc3[nH]c(=O)sc3[C@H](c3cc(Cl)ccc3OCc3cccc(Cl)c3)C2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H17Cl2F3N2O4S2/c29-14-5-3-4-13(10-14)12-39-19-9-8-15(30)11-16(19)20-21-23(40-24-22(20)41-27(38)34-24)26(37)35(25(21)36)18-7-2-1-6-17(18)28(31,32)33/h1-11,20-21,23H,12H2,(H,34,38)/t20-,21?,23?/m1/s1
InChIKeyZDBPRKPMBIMLME-HVIUMASTSA-N
MW637.49 g/mol
LogP7.14
Rot. Bonds5

About (8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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-[5-chloro-2-[(3-chlorophenyl)methoxy]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 78578597) has the molecular formula C28H17Cl2F3N2O4S2 and a molecular weight of 637.49 g/mol. Its IUPAC name is (8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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-[5-chloro-2-[(3-chlorophenyl)methoxy]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 CID78578597
Molecular FormulaC28H17Cl2F3N2O4S2
Molecular Weight637.49 g/mol
Exact Mass636.00
IUPAC Name(8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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=C1C2Sc3[nH]c(=O)sc3[C@H](c3cc(Cl)ccc3OCc3cccc(Cl)c3)C2C(=O)N1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H17Cl2F3N2O4S2/c29-14-5-3-4-13(10-14)12-39-19-9-8-15(30)11-16(19)20-21-23(40-24-22(20)41-27(38)34-24)26(37)35(25(21)36)18-7-2-1-6-17(18)28(31,32)33/h1-11,20-21,23H,12H2,(H,34,38)/t20-,21?,23?/m1/s1
InChIKeyZDBPRKPMBIMLME-HVIUMASTSA-N
XLogP7.14
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.49
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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

(8S)-11-(4-chlorophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78582106
2-[4-chloro-2-[(8S)-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]-N-(4-hydroxyphenyl)acetamide
CID 78580180
2-[4-chloro-2-[(8S)-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]-N-naphthalen-1-ylacetamide
CID 78579558
2-[(8R)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 43849771
(1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]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 19251724
8-[4-[(2,4-dichlorophenyl)methoxy]-3-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 43850274
(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-3-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 78581262
(8S)-11-(4-bromophenyl)-8-[2-[(3-chlorophenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581834
(1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251669
2-[4-chloro-2-[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]-N-(4-methoxyphenyl)acetamide
CID 43852875
(1R,8R,9R)-8-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251547
(8S)-8-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78579392

Frequently Asked Questions

What is the IUPAC name of (8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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-[5-chloro-2-[(3-chlorophenyl)methoxy]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 78578597) is (8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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-[5-chloro-2-[(3-chlorophenyl)methoxy]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-[5-chloro-2-[(3-chlorophenyl)methoxy]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=C1C2Sc3[nH]c(=O)sc3[C@H](c3cc(Cl)ccc3OCc3cccc(Cl)c3)C2C(=O)N1c1ccccc1C(F)(F)F.
What is the InChIKey of (8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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 ZDBPRKPMBIMLME-HVIUMASTSA-N. The full InChI is InChI=1S/C28H17Cl2F3N2O4S2/c29-14-5-3-4-13(10-14)12-39-19-9-8-15(30)11-16(19)20-21-23(40-24-22(20)41-27(38)34-24)26(37)35(25(21)36)18-7-2-1-6-17(18)28(31,32)33/h1-11,20-21,23H,12H2,(H,34,38)/t20-,21?,23?/m1/s1.
What are the key properties of (8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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-[5-chloro-2-[(3-chlorophenyl)methoxy]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 637.49 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[5-chloro-2-[(3-chlorophenyl)methoxy]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 78578597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).