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

C29H21F3N4O4S2 — CID 16635363

IUPACN-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2
InChIInChI=1S/C29H21F3N4O4S2/c1-15-6-2-3-10-19(15)34-20(37)14-35-27-24(42-28(35)40)21(16-7-5-11-33-13-16)22-23(41-27)26(39)36(25(22)38)18-9-4-8-17(12-18)29(30,31)32/h2-13,21-23H,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1
InChIKeyIDESLJHABLAOAU-DDRJZQQSSA-N
MW610.64 g/mol
LogP5.07
Rot. Bonds5

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

N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-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 16635363) has the molecular formula C29H21F3N4O4S2 and a molecular weight of 610.64 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-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-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID16635363
Molecular FormulaC29H21F3N4O4S2
Molecular Weight610.64 g/mol
Exact Mass610.10
IUPAC NameN-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2
InChIInChI=1S/C29H21F3N4O4S2/c1-15-6-2-3-10-19(15)34-20(37)14-35-27-24(42-28(35)40)21(16-7-5-11-33-13-16)22-23(41-27)26(39)36(25(22)38)18-9-4-8-17(12-18)29(30,31)32/h2-13,21-23H,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1
InChIKeyIDESLJHABLAOAU-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-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-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16635363) is N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-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-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-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-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is Cc1ccccc1NC(=O)Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2.
What is the InChIKey of N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-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 IDESLJHABLAOAU-DDRJZQQSSA-N. The full InChI is InChI=1S/C29H21F3N4O4S2/c1-15-6-2-3-10-19(15)34-20(37)14-35-27-24(42-28(35)40)21(16-7-5-11-33-13-16)22-23(41-27)26(39)36(25(22)38)18-9-4-8-17(12-18)29(30,31)32/h2-13,21-23H,14H2,1H3,(H,34,37)/t21-,22?,23?/m1/s1.
What are the key properties of N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-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 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 N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-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 16635363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).