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

C25H22N4O6S2 — CID 16963736

IUPAC2-[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
SMILESCc1cccc(NC(=O)Cn2c3c(sc2=O)C(C)(C)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)c1
InChIInChI=1S/C25H22N4O6S2/c1-13-5-4-6-14(11-13)26-17(30)12-27-23-20(37-24(27)33)25(2,3)18-19(36-23)22(32)28(21(18)31)15-7-9-16(10-8-15)29(34)35/h4-11,18-19H,12H2,1-3H3,(H,26,30)
InChIKeyBUHFALPELRGHAB-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.71
Rot. Bonds5

About 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

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 (PubChem CID 16963736) has the molecular formula C25H22N4O6S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID16963736
Molecular FormulaC25H22N4O6S2
Molecular Weight538.61 g/mol
Exact Mass538.10
IUPAC Name2-[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
SMILESCc1cccc(NC(=O)Cn2c3c(sc2=O)C(C)(C)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)c1
InChIInChI=1S/C25H22N4O6S2/c1-13-5-4-6-14(11-13)26-17(30)12-27-23-20(37-24(27)33)25(2,3)18-19(36-23)22(32)28(21(18)31)15-7-9-16(10-8-15)29(34)35/h4-11,18-19H,12H2,1-3H3,(H,26,30)
InChIKeyBUHFALPELRGHAB-UHFFFAOYSA-N
XLogP3.71
TPSA131.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(C)(C)C2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C2S3)c1.
What is the InChIKey of 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?
The InChIKey is BUHFALPELRGHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6S2/c1-13-5-4-6-14(11-13)26-17(30)12-27-23-20(37-24(27)33)25(2,3)18-19(36-23)22(32)28(21(18)31)15-7-9-16(10-8-15)29(34)35/h4-11,18-19H,12H2,1-3H3,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 538.61 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16963736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).