2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide

C35H31N3O6S2 — CID 18859413

About 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide

2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide (PubChem CID 18859413) has the molecular formula C35H31N3O6S2 and a molecular weight of 653.78 g/mol. Its IUPAC name is 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide
• PubChem CID: 18859413
• Molecular Formula: C35H31N3O6S2
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.17
• IUPAC Name: 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1OC
• InChI: InChI=1S/C35H31N3O6S2/c1-43-23-14-13-18(15-24(23)44-2)26-27-21-16-22(29-28(21)32(40)38(33(29)41)20-11-7-4-8-12-20)30(27)45-34-31(26)46-35(42)37(34)17-25(39)36-19-9-5-3-6-10-19/h3-15,21-22,26-30H,16-17H2,1-2H3,(H,36,39)
• InChIKey: BHNYLHAEELQLKB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	5.24
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 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide?

The IUPAC name of 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide (CID 18859413) is 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide?

The canonical SMILES for 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1OC.

What is the InChIKey of 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide?

The InChIKey is BHNYLHAEELQLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O6S2/c1-43-23-14-13-18(15-24(23)44-2)26-27-21-16-22(29-28(21)32(40)38(33(29)41)20-11-7-4-8-12-20)30(27)45-34-31(26)46-35(42)37(34)17-25(39)36-19-9-5-3-6-10-19/h3-15,21-22,26-30H,16-17H2,1-2H3,(H,36,39).

What are the key properties of 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide?

2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide has a molecular weight of 653.78 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(3,4-dimethoxyphenyl)-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-5-yl]-N-phenylacetamide is sourced from PubChem (CID 18859413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).