2-[(9S)-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-(trifluoromethyl)phenyl]acetamide

C26H22BrF3N2O2S2 — CID 16636579

About 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide

2-[(9S)-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-(trifluoromethyl)phenyl]acetamide (PubChem CID 16636579) has the molecular formula C26H22BrF3N2O2S2 and a molecular weight of 595.51 g/mol. Its IUPAC name is 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 16636579
• Molecular Formula: C26H22BrF3N2O2S2
• Molecular Weight: 595.51 g/mol
• Exact Mass: 594.03
• IUPAC Name: 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccc(Br)c1)C1C3CCC(C3)C1S2)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H22BrF3N2O2S2/c27-17-5-1-3-13(10-17)21-20-14-7-8-15(9-14)22(20)35-24-23(21)36-25(34)32(24)12-19(33)31-18-6-2-4-16(11-18)26(28,29)30/h1-6,10-11,14-15,20-22H,7-9,12H2,(H,31,33)
• InChIKey: GEOKTIWBSIGUSP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.51
LogP ≤ 5	6.98
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-[(9S)-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-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide (CID 16636579) is 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)C(c1cccc(Br)c1)C1C3CCC(C3)C1S2)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide?

The InChIKey is GEOKTIWBSIGUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O2S2/c27-17-5-1-3-13(10-17)21-20-14-7-8-15(9-14)22(20)35-24-23(21)36-25(34)32(24)12-19(33)31-18-6-2-4-16(11-18)26(28,29)30/h1-6,10-11,14-15,20-22H,7-9,12H2,(H,31,33).

What are the key properties of 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide?

2-[(9S)-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-(trifluoromethyl)phenyl]acetamide has a molecular weight of 595.51 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-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-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16636579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).