2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

C22H16ClN3O4S2 — CID 43846598

IUPAC2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)C1C(=O)NC(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C22H16ClN3O4S2/c23-12-8-6-11(7-9-12)15-16-17(20(29)25-19(16)28)31-21-18(15)32-22(30)26(21)10-14(27)24-13-4-2-1-3-5-13/h1-9,15-17H,10H2,(H,24,27)(H,25,28,29)/t15-,16?,17?/m0/s1
InChIKeySDSFHNYJBLXXRS-GTPINHCMSA-N
MW485.97 g/mol
LogP3.08
Rot. Bonds4

About 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 43846598) has the molecular formula C22H16ClN3O4S2 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
PubChem CID43846598
Molecular FormulaC22H16ClN3O4S2
Molecular Weight485.97 g/mol
Exact Mass485.03
IUPAC Name2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)C1C(=O)NC(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C22H16ClN3O4S2/c23-12-8-6-11(7-9-12)15-16-17(20(29)25-19(16)28)31-21-18(15)32-22(30)26(21)10-14(27)24-13-4-2-1-3-5-13/h1-9,15-17H,10H2,(H,24,27)(H,25,28,29)/t15-,16?,17?/m0/s1
InChIKeySDSFHNYJBLXXRS-GTPINHCMSA-N
XLogP3.08
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 53.08
H-Bond Donors ≤ 52
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 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-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

N-(4-chlorophenyl)-2-[8-(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 21227125
2-[(8R)-8-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43846594
2-[8-(2-hydroxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 21227121
N-(4-chlorophenyl)-2-[(1S,8R,9S)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 18862890
N-(4-chlorophenyl)-2-[(8R)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846612
N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 21227124
2-[8-(4-chlorophenyl)-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 43848147
2-[(8S)-8-(4-chlorophenyl)-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 16635709
N-phenyl-2-(5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl)acetamide
CID 21227120
N-[3-(trifluoromethyl)phenyl]-2-[(8R)-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 43846638
ethyl 4-[[2-[(1S,8R,9S)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 18862928
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-phenylacetamide
CID 19247748

Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 43846598) is 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-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-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)C1C(=O)NC(=O)C1S2)Nc1ccccc1.
What is the InChIKey of 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
The InChIKey is SDSFHNYJBLXXRS-GTPINHCMSA-N. The full InChI is InChI=1S/C22H16ClN3O4S2/c23-12-8-6-11(7-9-12)15-16-17(20(29)25-19(16)28)31-21-18(15)32-22(30)26(21)10-14(27)24-13-4-2-1-3-5-13/h1-9,15-17H,10H2,(H,24,27)(H,25,28,29)/t15-,16?,17?/m0/s1.
What are the key properties of 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?
2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 485.97 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 43846598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).