2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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

About 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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

2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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 (PubChem CID 19247622) has the molecular formula C29H21Br2N3O5S2 and a molecular weight of 715.45 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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.

Molecular Properties

Compound Name	2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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
PubChem CID	19247622
Molecular Formula	C29H21Br2N3O5S2
Molecular Weight	715.45 g/mol
Exact Mass	712.93
IUPAC Name	2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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
SMILES	COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Br)cc2)[C@@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]2S3)cc1
InChI	InChI=1S/C29H21Br2N3O5S2/c1-39-20-12-8-18(9-13-20)32-21(35)14-33-28-25(41-29(33)38)22(15-2-4-16(30)5-3-15)23-24(40-28)27(37)34(26(23)36)19-10-6-17(31)7-11-19/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23-,24+/m0/s1
InChIKey	CMAFTXFDKXNCIC-KMDXXIMOSA-N
XLogP	5.88
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	715.45
LogP ≤ 5	5.88
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 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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?

The IUPAC name of 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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 19247622) is 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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.

What is the SMILES notation for 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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?

The canonical SMILES for 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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 is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Br)cc2)[C@@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]2S3)cc1.

What is the InChIKey of 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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?

The InChIKey is CMAFTXFDKXNCIC-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H21Br2N3O5S2/c1-39-20-12-8-18(9-13-20)32-21(35)14-33-28-25(41-29(33)38)22(15-2-4-16(30)5-3-15)23-24(40-28)27(37)34(26(23)36)19-10-6-17(31)7-11-19/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23-,24+/m0/s1.

What are the key properties of 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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?

2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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 has a molecular weight of 715.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,8R,9R)-8,11-bis(4-bromophenyl)-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 is sourced from PubChem (CID 19247622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).