2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide

C29H17Cl3F3N3O4S2 — CID 16636234

IUPAC2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H17Cl3F3N3O4S2/c30-14-7-5-13(6-8-14)21-22-23(26(41)38(25(22)40)19-4-2-1-3-16(19)29(33,34)35)43-27-24(21)44-28(42)37(27)12-20(39)36-15-9-10-17(31)18(32)11-15/h1-11,21-23H,12H2,(H,36,39)/t21-,22?,23?/m1/s1
InChIKeyAUMAIIDVUAMJJX-DDRJZQQSSA-N
MW698.96 g/mol
LogP7.32
Rot. Bonds5

About 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide

2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 16636234) has the molecular formula C29H17Cl3F3N3O4S2 and a molecular weight of 698.96 g/mol. Its IUPAC name is 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID16636234
Molecular FormulaC29H17Cl3F3N3O4S2
Molecular Weight698.96 g/mol
Exact Mass696.97
IUPAC Name2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H17Cl3F3N3O4S2/c30-14-7-5-13(6-8-14)21-22-23(26(41)38(25(22)40)19-4-2-1-3-16(19)29(33,34)35)43-27-24(21)44-28(42)37(27)12-20(39)36-15-9-10-17(31)18(32)11-15/h1-11,21-23H,12H2,(H,36,39)/t21-,22?,23?/m1/s1
InChIKeyAUMAIIDVUAMJJX-DDRJZQQSSA-N
XLogP7.32
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.96
LogP ≤ 57.32
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 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249623
N-(3,4-dichlorophenyl)-2-[8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848680
2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16636039
2-[(1R,8R,9R)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 19249403
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249624
N-(4-chlorophenyl)-2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635991
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249384
N-naphthalen-2-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249608
2-[(8S)-8-(4-chlorophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide
CID 16636504
2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 16636216
2-[8-(4-tert-butylphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 43848655
N-(4-chlorophenyl)-2-[(8S)-8-(furan-2-yl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636001

Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide (CID 16636234) is 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(Cl)cc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is AUMAIIDVUAMJJX-DDRJZQQSSA-N. The full InChI is InChI=1S/C29H17Cl3F3N3O4S2/c30-14-7-5-13(6-8-14)21-22-23(26(41)38(25(22)40)19-4-2-1-3-16(19)29(33,34)35)43-27-24(21)44-28(42)37(27)12-20(39)36-15-9-10-17(31)18(32)11-15/h1-11,21-23H,12H2,(H,36,39)/t21-,22?,23?/m1/s1.
What are the key properties of 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide?
2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 698.96 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 16636234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).