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

C26H25BrN2O3S2 — CID 43849096

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

2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 43849096) has the molecular formula C26H25BrN2O3S2 and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 43849096
• Molecular Formula: C26H25BrN2O3S2
• Molecular Weight: 557.54 g/mol
• Exact Mass: 556.05
• IUPAC Name: 2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Br)cc2)C2C4CCC(C4)C2S3)cc1
• InChI: InChI=1S/C26H25BrN2O3S2/c1-32-19-10-8-18(9-11-19)28-20(30)13-29-25-24(34-26(29)31)21(14-4-6-17(27)7-5-14)22-15-2-3-16(12-15)23(22)33-25/h4-11,15-16,21-23H,2-3,12-13H2,1H3,(H,28,30)/t15?,16?,21-,22?,23?/m0/s1
• InChIKey: OEXYQURKXRPPPS-YPWFLPNLSA-N
• XLogP: 5.97
• TPSA: 60.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide (CID 43849096) is 2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Br)cc2)C2C4CCC(C4)C2S3)cc1.

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

The InChIKey is OEXYQURKXRPPPS-YPWFLPNLSA-N. The full InChI is InChI=1S/C26H25BrN2O3S2/c1-32-19-10-8-18(9-11-19)28-20(30)13-29-25-24(34-26(29)31)21(14-4-6-17(27)7-5-14)22-15-2-3-16(12-15)23(22)33-25/h4-11,15-16,21-23H,2-3,12-13H2,1H3,(H,28,30)/t15?,16?,21-,22?,23?/m0/s1.

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

2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 557.54 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-9-(4-bromophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43849096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).