N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C28H20F3N3O4S3 — CID 19249555

IUPACN-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@@H]2C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]2S3)c1
InChIInChI=1S/C28H20F3N3O4S3/c1-14-6-4-7-15(12-14)32-19(35)13-33-26-23(41-27(33)38)20(18-10-5-11-39-18)21-22(40-26)25(37)34(24(21)36)17-9-3-2-8-16(17)28(29,30)31/h2-12,20-22H,13H2,1H3,(H,32,35)/t20-,21-,22+/m0/s1
InChIKeyVCRPAWNJBMMPBL-FDFHNCONSA-N
MW615.68 g/mol
LogP5.73
Rot. Bonds5

About N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19249555) has the molecular formula C28H20F3N3O4S3 and a molecular weight of 615.68 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID19249555
Molecular FormulaC28H20F3N3O4S3
Molecular Weight615.68 g/mol
Exact Mass615.06
IUPAC NameN-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@@H]2C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]2S3)c1
InChIInChI=1S/C28H20F3N3O4S3/c1-14-6-4-7-15(12-14)32-19(35)13-33-26-23(41-27(33)38)20(18-10-5-11-39-18)21-22(40-26)25(37)34(24(21)36)17-9-3-2-8-16(17)28(29,30)31/h2-12,20-22H,13H2,1H3,(H,32,35)/t20-,21-,22+/m0/s1
InChIKeyVCRPAWNJBMMPBL-FDFHNCONSA-N
XLogP5.73
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 55.73
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 N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide with MolForge

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Related Compounds

N-naphthalen-2-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249615
N-(3-methylphenyl)-2-[(8S)-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 16636154
N-[2-(trifluoromethyl)phenyl]-2-[(8S)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636131
N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249600
2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 18862038
N-phenyl-2-[(8R)-5,10,12-trioxo-8-thiophen-2-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846360
2-[(1R,8R,9R)-8-(3-bromophenyl)-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 19249409
2-[(8S)-8-(3-bromophenyl)-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-phenylacetamide
CID 16635985
N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249255
2-[(8S)-8-(4-fluorophenyl)-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 16636040
ethyl 4-[(8S)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 103596559
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19249555) is N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccs2)[C@@H]2C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]2S3)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is VCRPAWNJBMMPBL-FDFHNCONSA-N. The full InChI is InChI=1S/C28H20F3N3O4S3/c1-14-6-4-7-15(12-14)32-19(35)13-33-26-23(41-27(33)38)20(18-10-5-11-39-18)21-22(40-26)25(37)34(24(21)36)17-9-3-2-8-16(17)28(29,30)31/h2-12,20-22H,13H2,1H3,(H,32,35)/t20-,21-,22+/m0/s1.
What are the key properties of N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 615.68 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19249555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).