2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide

C27H28N2O5S2 — CID 16636668

About 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide

2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16636668) has the molecular formula C27H28N2O5S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 16636668
• Molecular Formula: C27H28N2O5S2
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.14
• IUPAC Name: 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C4CCC(C4)C23)cc1OC
• InChI: InChI=1S/C27H28N2O5S2/c1-33-19-10-5-15(12-20(19)34-2)23-22-14-3-4-16(11-14)24(22)35-26-25(23)36-27(32)29(26)13-21(31)28-17-6-8-18(30)9-7-17/h5-10,12,14,16,22-24,30H,3-4,11,13H2,1-2H3,(H,28,31)
• InChIKey: JOEPGBDZQIOXMU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide (CID 16636668) is 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C4CCC(C4)C23)cc1OC.

What is the InChIKey of 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is JOEPGBDZQIOXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S2/c1-33-19-10-5-15(12-20(19)34-2)23-22-14-3-4-16(11-14)24(22)35-26-25(23)36-27(32)29(26)13-21(31)28-17-6-8-18(30)9-7-17/h5-10,12,14,16,22-24,30H,3-4,11,13H2,1-2H3,(H,28,31).

What are the key properties of 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide?

2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 524.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-(3,4-dimethoxyphenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16636668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).