N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide

C36H32ClN3O6S2 — CID 18859468

About N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide

N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide (PubChem CID 18859468) has the molecular formula C36H32ClN3O6S2 and a molecular weight of 702.25 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
• PubChem CID: 18859468
• Molecular Formula: C36H32ClN3O6S2
• Molecular Weight: 702.25 g/mol
• Exact Mass: 701.14
• IUPAC Name: N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C4CC(C5C(=O)N(c6ccc(C)cc6)C(=O)C45)C23)cc1OC
• InChI: InChI=1S/C36H32ClN3O6S2/c1-17-4-11-21(12-5-17)40-33(42)29-22-15-23(30(29)34(40)43)31-28(22)27(18-6-13-24(45-2)25(14-18)46-3)32-35(47-31)39(36(44)48-32)16-26(41)38-20-9-7-19(37)8-10-20/h4-14,22-23,27-31H,15-16H2,1-3H3,(H,38,41)
• InChIKey: YVTKTFHETNNYGY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.25
LogP ≤ 5	6.21
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-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide (CID 18859468) is N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C4CC(C5C(=O)N(c6ccc(C)cc6)C(=O)C45)C23)cc1OC.

What is the InChIKey of N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

The InChIKey is YVTKTFHETNNYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClN3O6S2/c1-17-4-11-21(12-5-17)40-33(42)29-22-15-23(30(29)34(40)43)31-28(22)27(18-6-13-24(45-2)25(14-18)46-3)32-35(47-31)39(36(44)48-32)16-26(41)38-20-9-7-19(37)8-10-20/h4-14,22-23,27-31H,15-16H2,1-3H3,(H,38,41).

What are the key properties of N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide?

N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide has a molecular weight of 702.25 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetamide is sourced from PubChem (CID 18859468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).