N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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

C30H25ClN4O4S2 — CID 16635732

About N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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

N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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 (PubChem CID 16635732) has the molecular formula C30H25ClN4O4S2 and a molecular weight of 605.14 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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
• PubChem CID: 16635732
• Molecular Formula: C30H25ClN4O4S2
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.10
• IUPAC Name: N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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
• SMILES: CN(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
• InChI: InChI=1S/C30H25ClN4O4S2/c1-33(2)20-14-8-17(9-15-20)23-24-25(28(38)35(27(24)37)21-6-4-3-5-7-21)40-29-26(23)41-30(39)34(29)16-22(36)32-19-12-10-18(31)11-13-19/h3-15,23-25H,16H2,1-2H3,(H,32,36)/t23-,24?,25?/m1/s1
• InChIKey: ZCQXSHLZNILZHB-CZUALIRWSA-N
• XLogP: 5.06
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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?

The IUPAC name of N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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 16635732) is N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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?

The canonical SMILES for N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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 is CN(C)c1ccc([C@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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?

The InChIKey is ZCQXSHLZNILZHB-CZUALIRWSA-N. The full InChI is InChI=1S/C30H25ClN4O4S2/c1-33(2)20-14-8-17(9-15-20)23-24-25(28(38)35(27(24)37)21-6-4-3-5-7-21)40-29-26(23)41-30(39)34(29)16-22(36)32-19-12-10-18(31)11-13-19/h3-15,23-25H,16H2,1-2H3,(H,32,36)/t23-,24?,25?/m1/s1.

What are the key properties of N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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?

N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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 has a molecular weight of 605.14 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(8S)-8-[4-(dimethylamino)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 is sourced from PubChem (CID 16635732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).