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

C30H22F3N3O4S2 — CID 16636154

IUPACN-(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
SMILESCc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccccc2)C2C(=O)N(c4ccccc4C(F)(F)F)C(=O)C2S3)c1
InChIInChI=1S/C30H22F3N3O4S2/c1-16-8-7-11-18(14-16)34-21(37)15-35-28-25(42-29(35)40)22(17-9-3-2-4-10-17)23-24(41-28)27(39)36(26(23)38)20-13-6-5-12-19(20)30(31,32)33/h2-14,22-24H,15H2,1H3,(H,34,37)/t22-,23?,24?/m1/s1
InChIKeyKTCYWEJXITZROL-ZKMFCFPVSA-N
MW609.65 g/mol
LogP5.67
Rot. Bonds5

About 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

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 (PubChem CID 16636154) has the molecular formula C30H22F3N3O4S2 and a molecular weight of 609.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID16636154
Molecular FormulaC30H22F3N3O4S2
Molecular Weight609.65 g/mol
Exact Mass609.10
IUPAC NameN-(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
SMILESCc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccccc2)C2C(=O)N(c4ccccc4C(F)(F)F)C(=O)C2S3)c1
InChIInChI=1S/C30H22F3N3O4S2/c1-16-8-7-11-18(14-16)34-21(37)15-35-28-25(42-29(35)40)22(17-9-3-2-4-10-17)23-24(41-28)27(39)36(26(23)38)20-13-6-5-12-19(20)30(31,32)33/h2-14,22-24H,15H2,1H3,(H,34,37)/t22-,23?,24?/m1/s1
InChIKeyKTCYWEJXITZROL-ZKMFCFPVSA-N
XLogP5.67
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.67
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 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 with MolForge

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Related Compounds

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
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-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-[(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
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-(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-methylphenyl)-2-[11-(4-methylphenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846832
N-[2-(trifluoromethyl)phenyl]-2-[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 43848562
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
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
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]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43848485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2ccccc2)C2C(=O)N(c4ccccc4C(F)(F)F)C(=O)C2S3)c1.
What is the InChIKey of 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?
The InChIKey is KTCYWEJXITZROL-ZKMFCFPVSA-N. The full InChI is InChI=1S/C30H22F3N3O4S2/c1-16-8-7-11-18(14-16)34-21(37)15-35-28-25(42-29(35)40)22(17-9-3-2-4-10-17)23-24(41-28)27(39)36(26(23)38)20-13-6-5-12-19(20)30(31,32)33/h2-14,22-24H,15H2,1H3,(H,34,37)/t22-,23?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.65 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16636154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).