N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C27H19Cl2N3O5S3 — CID 19249090

About N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19249090) has the molecular formula C27H19Cl2N3O5S3 and a molecular weight of 632.57 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 19249090
• Molecular Formula: C27H19Cl2N3O5S3
• Molecular Weight: 632.57 g/mol
• Exact Mass: 630.99
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](c4cccs4)c4sc(=O)n(CC(=O)Nc5ccc(Cl)c(Cl)c5)c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H19Cl2N3O5S3/c1-37-15-7-5-14(6-8-15)32-24(34)21-20(18-3-2-10-38-18)23-26(39-22(21)25(32)35)31(27(36)40-23)12-19(33)30-13-4-9-16(28)17(29)11-13/h2-11,20-22H,12H2,1H3,(H,30,33)/t20-,21-,22+/m0/s1
• InChIKey: PAQXFBRVJPDJTC-FDFHNCONSA-N
• XLogP: 5.72
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19249090) is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-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-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1ccc(N2C(=O)[C@H]3[C@H](c4cccs4)c4sc(=O)n(CC(=O)Nc5ccc(Cl)c(Cl)c5)c4S[C@H]3C2=O)cc1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The InChIKey is PAQXFBRVJPDJTC-FDFHNCONSA-N. The full InChI is InChI=1S/C27H19Cl2N3O5S3/c1-37-15-7-5-14(6-8-15)32-24(34)21-20(18-3-2-10-38-18)23-26(39-22(21)25(32)35)31(27(36)40-23)12-19(33)30-13-4-9-16(28)17(29)11-13/h2-11,20-22H,12H2,1H3,(H,30,33)/t20-,21-,22+/m0/s1.

What are the key properties of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 632.57 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19249090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).