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

C29H21F3N4O4S2 — CID 16634498

IUPAC2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4C(F)(F)F)[C@H](c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C29H21F3N4O4S2/c1-15-8-10-17(11-9-15)36-25(38)22-21(16-5-4-12-33-13-16)24-27(41-23(22)26(36)39)35(28(40)42-24)14-20(37)34-19-7-3-2-6-18(19)29(30,31)32/h2-13,21-23H,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1
InChIKeyPOGUJOKESHNTKV-DDRJZQQSSA-N
MW610.64 g/mol
LogP5.07
Rot. Bonds5

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

2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 16634498) has the molecular formula C29H21F3N4O4S2 and a molecular weight of 610.64 g/mol. Its IUPAC name is 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID16634498
Molecular FormulaC29H21F3N4O4S2
Molecular Weight610.64 g/mol
Exact Mass610.10
IUPAC Name2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4C(F)(F)F)[C@H](c4cccnc4)C3C2=O)cc1
InChIInChI=1S/C29H21F3N4O4S2/c1-15-8-10-17(11-9-15)36-25(38)22-21(16-5-4-12-33-13-16)24-27(41-23(22)26(36)39)35(28(40)42-24)14-20(37)34-19-7-3-2-6-18(19)29(30,31)32/h2-13,21-23H,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1
InChIKeyPOGUJOKESHNTKV-DDRJZQQSSA-N
XLogP5.07
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 55.07
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 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 16634498) is 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4C(F)(F)F)[C@H](c4cccnc4)C3C2=O)cc1.
What is the InChIKey of 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is POGUJOKESHNTKV-DDRJZQQSSA-N. The full InChI is InChI=1S/C29H21F3N4O4S2/c1-15-8-10-17(11-9-15)36-25(38)22-21(16-5-4-12-33-13-16)24-27(41-23(22)26(36)39)35(28(40)42-24)14-20(37)34-19-7-3-2-6-18(19)29(30,31)32/h2-13,21-23H,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1.
What are the key properties of 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 610.64 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16634498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).