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

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

2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (PubChem CID 16635742) has the molecular formula C29H21Cl2N3O4S2 and a molecular weight of 610.54 g/mol. Its IUPAC name is 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name	2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
PubChem CID	16635742
Molecular Formula	C29H21Cl2N3O4S2
Molecular Weight	610.54 g/mol
Exact Mass	609.04
IUPAC Name	2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
SMILES	Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Cl)c2Cl)C2C(=O)N(c4ccccc4)C(=O)C2S3)cc1
InChI	InChI=1S/C29H21Cl2N3O4S2/c1-15-10-12-16(13-11-15)32-20(35)14-33-28-25(40-29(33)38)21(18-8-5-9-19(30)23(18)31)22-24(39-28)27(37)34(26(22)36)17-6-3-2-4-7-17/h2-13,21-22,24H,14H2,1H3,(H,32,35)/t21-,22?,24?/m1/s1
InChIKey	GEBDUVSSJYCOLS-ZLHNRXBCSA-N
XLogP	5.96
TPSA	88.48 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide (CID 16635742) is 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Cl)c2Cl)C2C(=O)N(c4ccccc4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is GEBDUVSSJYCOLS-ZLHNRXBCSA-N. The full InChI is InChI=1S/C29H21Cl2N3O4S2/c1-15-10-12-16(13-11-15)32-20(35)14-33-28-25(40-29(33)38)21(18-8-5-9-19(30)23(18)31)22-24(39-28)27(37)34(26(22)36)17-6-3-2-4-7-17/h2-13,21-22,24H,14H2,1H3,(H,32,35)/t21-,22?,24?/m1/s1.

What are the key properties of 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide?

2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 610.54 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 16635742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).