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

C25H23N3O5S2 — CID 19252253

IUPAC2-[(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
SMILESCc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)C(C)(C)[C@H]3C2=O)cc1
InChIInChI=1S/C25H23N3O5S2/c1-13-4-8-15(9-5-13)28-21(31)18-19(22(28)32)34-23-20(25(18,2)3)35-24(33)27(23)12-17(30)26-14-6-10-16(29)11-7-14/h4-11,18-19,29H,12H2,1-3H3,(H,26,30)/t18-,19+/m1/s1
InChIKeyKHESACHFBILROT-MOPGFXCFSA-N
MW509.61 g/mol
LogP3.50
Rot. Bonds4

About 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

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 (PubChem CID 19252253) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID19252253
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Name2-[(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
SMILESCc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)C(C)(C)[C@H]3C2=O)cc1
InChIInChI=1S/C25H23N3O5S2/c1-13-4-8-15(9-5-13)28-21(31)18-19(22(28)32)34-23-20(25(18,2)3)35-24(33)27(23)12-17(30)26-14-6-10-16(29)11-7-14/h4-11,18-19,29H,12H2,1-3H3,(H,26,30)/t18-,19+/m1/s1
InChIKeyKHESACHFBILROT-MOPGFXCFSA-N
XLogP3.50
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
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
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-[(8S)-8-(4-fluorophenyl)-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 16634515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)C(C)(C)[C@H]3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is KHESACHFBILROT-MOPGFXCFSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-13-4-8-15(9-5-13)28-21(31)18-19(22(28)32)34-23-20(25(18,2)3)35-24(33)27(23)12-17(30)26-14-6-10-16(29)11-7-14/h4-11,18-19,29H,12H2,1-3H3,(H,26,30)/t18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 509.61 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19252253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).