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

C33H31ClN4O5S2 — CID 19248857

IUPACN-(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
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C33H31ClN4O5S2/c1-4-36(5-2)22-12-6-19(7-13-22)26-27-28(31(41)38(30(27)40)23-14-16-24(43-3)17-15-23)44-32-29(26)45-33(42)37(32)18-25(39)35-21-10-8-20(34)9-11-21/h6-17,26-28H,4-5,18H2,1-3H3,(H,35,39)/t26-,27-,28+/m0/s1
InChIKeyVEZIBWDYLNBKTC-HZFUHODCSA-N
MW663.22 g/mol
LogP5.85
Rot. Bonds9

About 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

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 (PubChem CID 19248857) has the molecular formula C33H31ClN4O5S2 and a molecular weight of 663.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID19248857
Molecular FormulaC33H31ClN4O5S2
Molecular Weight663.22 g/mol
Exact Mass662.14
IUPAC NameN-(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
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C33H31ClN4O5S2/c1-4-36(5-2)22-12-6-19(7-13-22)26-27-28(31(41)38(30(27)40)23-14-16-24(43-3)17-15-23)44-32-29(26)45-33(42)37(32)18-25(39)35-21-10-8-20(34)9-11-21/h6-17,26-28H,4-5,18H2,1-3H3,(H,35,39)/t26-,27-,28+/m0/s1
InChIKeyVEZIBWDYLNBKTC-HZFUHODCSA-N
XLogP5.85
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.22
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 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 with MolForge

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Related Compounds

2-[(8S)-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-methoxyphenyl)acetamide
CID 103596517
2-[(8S)-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]-N-(4-hydroxyphenyl)acetamide
CID 16635613
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-[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
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
2-[(1R,8R,9R)-11-(4-chlorophenyl)-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-(4-methylphenyl)acetamide
CID 19247780
2-[(8R)-11-(4-bromophenyl)-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-(4-chlorophenyl)acetamide
CID 43845886
2-[(8S)-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-(4-methoxyphenyl)acetamide
CID 16636384
N-(4-chlorophenyl)-2-[11-(4-fluorophenyl)-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 43848699
2-[(8S)-11-(4-chlorophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 103596518

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3S[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of 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?
The InChIKey is VEZIBWDYLNBKTC-HZFUHODCSA-N. The full InChI is InChI=1S/C33H31ClN4O5S2/c1-4-36(5-2)22-12-6-19(7-13-22)26-27-28(31(41)38(30(27)40)23-14-16-24(43-3)17-15-23)44-32-29(26)45-33(42)37(32)18-25(39)35-21-10-8-20(34)9-11-21/h6-17,26-28H,4-5,18H2,1-3H3,(H,35,39)/t26-,27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 663.22 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19248857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).