2-[(1S,2R,9R,10S,11S)-9-(4-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 19250097

About 2-[(1S,2R,9R,10S,11S)-9-(4-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-[(1S,2R,9R,10S,11S)-9-(4-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 19250097) has the molecular formula C26H25BrN2O2S2 and a molecular weight of 541.54 g/mol. Its IUPAC name is 2-[(1S,2R,9R,10S,11S)-9-(4-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-[(1S,2R,9R,10S,11S)-9-(4-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: 19250097
• Molecular Formula: C26H25BrN2O2S2
• Molecular Weight: 541.54 g/mol
• Exact Mass: 540.05
• IUPAC Name: 2-[(1S,2R,9R,10S,11S)-9-(4-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](c2ccc(Br)cc2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)c1
• InChI: InChI=1S/C26H25BrN2O2S2/c1-14-3-2-4-19(11-14)28-20(30)13-29-25-24(33-26(29)31)21(15-7-9-18(27)10-8-15)22-16-5-6-17(12-16)23(22)32-25/h2-4,7-11,16-17,21-23H,5-6,12-13H2,1H3,(H,28,30)/t16-,17-,21-,22-,23+/m0/s1
• InChIKey: LVJGJCHVXGHYQZ-XWPMNIEDSA-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-[(1S,2R,9R,10S,11S)-9-(4-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-[(1S,2R,9R,10S,11S)-9-(4-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 19250097) is 2-[(1S,2R,9R,10S,11S)-9-(4-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-[(1S,2R,9R,10S,11S)-9-(4-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-[(1S,2R,9R,10S,11S)-9-(4-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](c2ccc(Br)cc2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2S3)c1.

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

What are the key properties of 2-[(1S,2R,9R,10S,11S)-9-(4-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-[(1S,2R,9R,10S,11S)-9-(4-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-[(1S,2R,9R,10S,11S)-9-(4-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 19250097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).