N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

C33H25Cl2N3O5S2 — CID 43851353

About N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 43851353) has the molecular formula C33H25Cl2N3O5S2 and a molecular weight of 678.62 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• PubChem CID: 43851353
• Molecular Formula: C33H25Cl2N3O5S2
• Molecular Weight: 678.62 g/mol
• Exact Mass: 677.06
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C33H25Cl2N3O5S2/c34-20-11-10-15(12-21(20)35)36-23(39)14-43-22-9-5-4-8-17(22)24-25-18-13-19(28(25)44-30-29(24)45-33(42)37-30)27-26(18)31(40)38(32(27)41)16-6-2-1-3-7-16/h1-12,18-19,24-28H,13-14H2,(H,36,39)(H,37,42)/t18-,19-,24-,25?,26?,27?,28?/m1/s1
• InChIKey: WEYJOQVWKCVMIS-GXANWWCWSA-N
• XLogP: 6.44
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (CID 43851353) is N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is O=C(COc1ccccc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The InChIKey is WEYJOQVWKCVMIS-GXANWWCWSA-N. The full InChI is InChI=1S/C33H25Cl2N3O5S2/c34-20-11-10-15(12-21(20)35)36-23(39)14-43-22-9-5-4-8-17(22)24-25-18-13-19(28(25)44-30-29(24)45-33(42)37-30)27-26(18)31(40)38(32(27)41)16-6-2-1-3-7-16/h1-12,18-19,24-28H,13-14H2,(H,36,39)(H,37,42)/t18-,19-,24-,25?,26?,27?,28?/m1/s1.

What are the key properties of N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide has a molecular weight of 678.62 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is sourced from PubChem (CID 43851353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).