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

C27H18F3N3O4S3 — CID 43846360

IUPACN-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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C27H18F3N3O4S3/c28-27(29,30)14-6-4-9-16(12-14)33-23(35)20-19(17-10-5-11-38-17)22-25(39-21(20)24(33)36)32(26(37)40-22)13-18(34)31-15-7-2-1-3-8-15/h1-12,19-21H,13H2,(H,31,34)/t19-,20?,21?/m0/s1
InChIKeyGNGUQALSSSKTPQ-MWXLCCTBSA-N
MW601.65 g/mol
LogP5.42
Rot. Bonds5

About 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

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 (PubChem CID 43846360) has the molecular formula C27H18F3N3O4S3 and a molecular weight of 601.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID43846360
Molecular FormulaC27H18F3N3O4S3
Molecular Weight601.65 g/mol
Exact Mass601.04
IUPAC NameN-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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C27H18F3N3O4S3/c28-27(29,30)14-6-4-9-16(12-14)33-23(35)20-19(17-10-5-11-38-17)22-25(39-21(20)24(33)36)32(26(37)40-22)13-18(34)31-15-7-2-1-3-8-15/h1-12,19-21H,13H2,(H,31,34)/t19-,20?,21?/m0/s1
InChIKeyGNGUQALSSSKTPQ-MWXLCCTBSA-N
XLogP5.42
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.42
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'}

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Related Compounds

N-phenyl-2-[(8S)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 103596680
2-[11-(4-fluorophenyl)-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 43848689
2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16635246
N-(4-fluorophenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248603
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-[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-[(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-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846374
N-(3-methylphenyl)-2-[5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43847782
N-(4-fluorophenyl)-2-[(8S)-11-(4-fluorophenyl)-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]acetamide
CID 16636296
2-[8-(4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(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 21227634
2-[(1R,8R,9R)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(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 19248623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1c2c(sc1=O)[C@@H](c1cccs1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is GNGUQALSSSKTPQ-MWXLCCTBSA-N. The full InChI is InChI=1S/C27H18F3N3O4S3/c28-27(29,30)14-6-4-9-16(12-14)33-23(35)20-19(17-10-5-11-38-17)22-25(39-21(20)24(33)36)32(26(37)40-22)13-18(34)31-15-7-2-1-3-8-15/h1-12,19-21H,13H2,(H,31,34)/t19-,20?,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.65 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43846360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).