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

C26H25BrN2O2S2 — CID 43849143

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

2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide (PubChem CID 43849143) has the molecular formula C26H25BrN2O2S2 and a molecular weight of 541.54 g/mol. Its IUPAC name is 2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 43849143
• Molecular Formula: C26H25BrN2O2S2
• Molecular Weight: 541.54 g/mol
• Exact Mass: 540.05
• IUPAC Name: 2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Br)c2)C2C4CCC(C4)C2S3)c1
• InChI: InChI=1S/C26H25BrN2O2S2/c1-14-4-2-7-19(10-14)28-20(30)13-29-25-24(33-26(29)31)22(15-5-3-6-18(27)12-15)21-16-8-9-17(11-16)23(21)32-25/h2-7,10,12,16-17,21-23H,8-9,11,13H2,1H3,(H,28,30)/t16?,17?,21?,22-,23?/m0/s1
• InChIKey: BZESMRPTCWGHLT-PWINWZLKSA-N
• XLogP: 6.27
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide (CID 43849143) is 2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Br)c2)C2C4CCC(C4)C2S3)c1.

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

The InChIKey is BZESMRPTCWGHLT-PWINWZLKSA-N. The full InChI is InChI=1S/C26H25BrN2O2S2/c1-14-4-2-7-19(10-14)28-20(30)13-29-25-24(33-26(29)31)22(15-5-3-6-18(27)12-15)21-16-8-9-17(11-16)23(21)32-25/h2-7,10,12,16-17,21-23H,8-9,11,13H2,1H3,(H,28,30)/t16?,17?,21?,22-,23?/m0/s1.

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

2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 541.54 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-9-(3-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43849143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).