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

About 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

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 (PubChem CID 43848699) has the molecular formula C29H21ClFN3O5S2 and a molecular weight of 610.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	43848699
Molecular Formula	C29H21ClFN3O5S2
Molecular Weight	610.09 g/mol
Exact Mass	609.06
IUPAC Name	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
SMILES	COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1
InChI	InChI=1S/C29H21ClFN3O5S2/c1-39-20-12-2-15(3-13-20)22-23-24(27(37)34(26(23)36)19-10-6-17(31)7-11-19)40-28-25(22)41-29(38)33(28)14-21(35)32-18-8-4-16(30)5-9-18/h2-13,22-24H,14H2,1H3,(H,32,35)
InChIKey	SBTRVFVKXBXOLI-UHFFFAOYSA-N
XLogP	5.15
TPSA	97.71 Å²
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	610.09
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)N(c4ccc(F)cc4)C(=O)C32)cc1.

What is the InChIKey of 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?

The InChIKey is SBTRVFVKXBXOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O5S2/c1-39-20-12-2-15(3-13-20)22-23-24(27(37)34(26(23)36)19-10-6-17(31)7-11-19)40-28-25(22)41-29(38)33(28)14-21(35)32-18-8-4-16(30)5-9-18/h2-13,22-24H,14H2,1H3,(H,32,35).

What are the key properties of 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?

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 has a molecular weight of 610.09 g/mol, XLogP of 5.15, 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-[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 is sourced from PubChem (CID 43848699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).