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

C29H22ClN3O6S2 — CID 78580335

IUPAC2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)cc2)cc1
InChIInChI=1S/C29H22ClN3O6S2/c1-38-19-12-6-17(7-13-19)31-21(34)14-39-20-10-2-15(3-11-20)22-23-25(40-26-24(22)41-29(37)32-26)28(36)33(27(23)35)18-8-4-16(30)5-9-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)/t22-,23?,25?/m1/s1
InChIKeyWMCKEEUKGFQENI-BJYSPHJKSA-N
MW608.10 g/mol
LogP4.91
Rot. Bonds7

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

2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 78580335) has the molecular formula C29H22ClN3O6S2 and a molecular weight of 608.10 g/mol. Its IUPAC name is 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
PubChem CID78580335
Molecular FormulaC29H22ClN3O6S2
Molecular Weight608.10 g/mol
Exact Mass607.06
IUPAC Name2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)cc2)cc1
InChIInChI=1S/C29H22ClN3O6S2/c1-38-19-12-6-17(7-13-19)31-21(34)14-39-20-10-2-15(3-11-20)22-23-25(40-26-24(22)41-29(37)32-26)28(36)33(27(23)35)18-8-4-16(30)5-9-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)/t22-,23?,25?/m1/s1
InChIKeyWMCKEEUKGFQENI-BJYSPHJKSA-N
XLogP4.91
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.10
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 19254211
N-(4-methylphenyl)-2-[4-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851770
2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(3-methylphenyl)acetamide
CID 19254196
N-(4-methoxyphenyl)-2-[3-[11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852551
N-phenyl-2-[4-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254814
2-[4-[11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43852024
2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19254222
2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43851905
2-[4-[(8S)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78580203
2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19254204
N-(4-chlorophenyl)-2-[3-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851787
N-(4-hydroxyphenyl)-2-[3-[(8S)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78580413

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 78580335) is 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc([C@H]3c4sc(=O)[nH]c4SC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)cc2)cc1.
What is the InChIKey of 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide?
The InChIKey is WMCKEEUKGFQENI-BJYSPHJKSA-N. The full InChI is InChI=1S/C29H22ClN3O6S2/c1-38-19-12-6-17(7-13-19)31-21(34)14-39-20-10-2-15(3-11-20)22-23-25(40-26-24(22)41-29(37)32-26)28(36)33(27(23)35)18-8-4-16(30)5-9-18/h2-13,22-23,25H,14H2,1H3,(H,31,34)(H,32,37)/t22-,23?,25?/m1/s1.
What are the key properties of 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide?
2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 608.10 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8S)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 78580335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).