2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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

C36H31ClN4O4S2 — CID 43847286

IUPAC2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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
SMILESCCN(CC)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
InChIInChI=1S/C36H31ClN4O4S2/c1-3-39(4-2)26-15-10-22(11-16-26)29-30-31(34(44)41(33(30)43)27-17-12-24(37)13-18-27)46-35-32(29)47-36(45)40(35)20-28(42)38-25-14-9-21-7-5-6-8-23(21)19-25/h5-19,29-31H,3-4,20H2,1-2H3,(H,38,42)
InChIKeyBTEWZAGTSMXROI-UHFFFAOYSA-N
MW683.26 g/mol
LogP7.00
Rot. Bonds8

About 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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

2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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 (PubChem CID 43847286) has the molecular formula C36H31ClN4O4S2 and a molecular weight of 683.26 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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.

Molecular Properties

Compound Name2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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
PubChem CID43847286
Molecular FormulaC36H31ClN4O4S2
Molecular Weight683.26 g/mol
Exact Mass682.15
IUPAC Name2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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
SMILESCCN(CC)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
InChIInChI=1S/C36H31ClN4O4S2/c1-3-39(4-2)26-15-10-22(11-16-26)29-30-31(34(44)41(33(30)43)27-17-12-24(37)13-18-27)46-35-32(29)47-36(45)40(35)20-28(42)38-25-14-9-21-7-5-6-8-23(21)19-25/h5-19,29-31H,3-4,20H2,1-2H3,(H,38,42)
InChIKeyBTEWZAGTSMXROI-UHFFFAOYSA-N
XLogP7.00
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.26
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635733
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249127
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248857
N-(4-chlorophenyl)-2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-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 19247237
2-[(8S)-11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 16634824
2-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 19247988
2-[(8S)-8-[4-(diethylamino)phenyl]-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-naphthalen-2-ylacetamide
CID 16963717
2-[8-(4-chlorophenyl)-11-(4-fluorophenyl)-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 43848927
2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 43847271
2-[(8S)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 16635418
2-[(8R)-8,11-bis(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43846010
2-[8-[4-(dimethylamino)phenyl]-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-naphthalen-2-ylacetamide
CID 43846905

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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?
The IUPAC name of 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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 43847286) is 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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.
What is the SMILES notation for 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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?
The canonical SMILES for 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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 is CCN(CC)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.
What is the InChIKey of 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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?
The InChIKey is BTEWZAGTSMXROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClN4O4S2/c1-3-39(4-2)26-15-10-22(11-16-26)29-30-31(34(44)41(33(30)43)27-17-12-24(37)13-18-27)46-35-32(29)47-36(45)40(35)20-28(42)38-25-14-9-21-7-5-6-8-23(21)19-25/h5-19,29-31H,3-4,20H2,1-2H3,(H,38,42).
What are the key properties of 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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?
2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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 has a molecular weight of 683.26 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-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 is sourced from PubChem (CID 43847286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).