2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

C24H21N3O4S2 — CID 19252368

IUPAC2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
SMILESCC1(C)c2sc(=O)n(CC(=O)Nc3ccccc3)c2S[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C24H21N3O4S2/c1-24(2)17-18(21(30)27(20(17)29)15-11-7-4-8-12-15)32-22-19(24)33-23(31)26(22)13-16(28)25-14-9-5-3-6-10-14/h3-12,17-18H,13H2,1-2H3,(H,25,28)/t17-,18+/m1/s1
InChIKeyGSRDRKAYGCVVFA-MSOLQXFVSA-N
MW479.58 g/mol
LogP3.49
Rot. Bonds4

About 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 19252368) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
PubChem CID19252368
Molecular FormulaC24H21N3O4S2
Molecular Weight479.58 g/mol
Exact Mass479.10
IUPAC Name2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
SMILESCC1(C)c2sc(=O)n(CC(=O)Nc3ccccc3)c2S[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C24H21N3O4S2/c1-24(2)17-18(21(30)27(20(17)29)15-11-7-4-8-12-15)32-22-19(24)33-23(31)26(22)13-16(28)25-14-9-5-3-6-10-14/h3-12,17-18H,13H2,1-2H3,(H,25,28)/t17-,18+/m1/s1
InChIKeyGSRDRKAYGCVVFA-MSOLQXFVSA-N
XLogP3.49
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide with MolForge

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Related Compounds

2-[8,8-dimethyl-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16963724
ethyl 4-[(1S,9S)-4-(2-anilino-2-oxoethyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 19252296
N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636803
2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 19252254
2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 19252253
N-(4-chlorophenyl)-2-[(1S,9S)-8,8-dimethyl-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19252243
2-[11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16636813
2-[(1S,9S)-11-(4-methoxyphenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 19252366
2-[(1S,9S)-11-(4-chlorophenyl)-8,8-dimethyl-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 19252294
ethyl 2-(8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetate
CID 16636888
2-[8,8-dimethyl-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 16963736
2-[(1S,9S)-8,8-dimethyl-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-hydroxyphenyl)acetamide
CID 19252397

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 19252368) is 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is CC1(C)c2sc(=O)n(CC(=O)Nc3ccccc3)c2S[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The InChIKey is GSRDRKAYGCVVFA-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-24(2)17-18(21(30)27(20(17)29)15-11-7-4-8-12-15)32-22-19(24)33-23(31)26(22)13-16(28)25-14-9-5-3-6-10-14/h3-12,17-18H,13H2,1-2H3,(H,25,28)/t17-,18+/m1/s1.
What are the key properties of 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 479.58 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,9S)-8,8-dimethyl-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 19252368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).