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-methylphenyl)acetamide

C28H30N2O4S2 — CID 16636543

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-methylphenyl)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-methylphenyl)acetamide (PubChem CID 16636543) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 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-methylphenyl)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-methylphenyl)acetamide
• PubChem CID: 16636543
• Molecular Formula: C28H30N2O4S2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.16
• 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-methylphenyl)acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C4CCC(C4)C23)cc1OC
• InChI: InChI=1S/C28H30N2O4S2/c1-15-4-9-19(10-5-15)29-22(31)14-30-27-26(36-28(30)32)24(17-8-11-20(33-2)21(13-17)34-3)23-16-6-7-18(12-16)25(23)35-27/h4-5,8-11,13,16,18,23-25H,6-7,12,14H2,1-3H3,(H,29,31)
• InChIKey: ZWPHOGCPKIIXIC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', '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-methylphenyl)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-methylphenyl)acetamide (CID 16636543) 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-methylphenyl)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-methylphenyl)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-methylphenyl)acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(C)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-methylphenyl)acetamide?

The InChIKey is ZWPHOGCPKIIXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c1-15-4-9-19(10-5-15)29-22(31)14-30-27-26(36-28(30)32)24(17-8-11-20(33-2)21(13-17)34-3)23-16-6-7-18(12-16)25(23)35-27/h4-5,8-11,13,16,18,23-25H,6-7,12,14H2,1-3H3,(H,29,31).

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-methylphenyl)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-methylphenyl)acetamide has a molecular weight of 522.69 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylphenyl)acetamide is sourced from PubChem (CID 16636543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).