2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide

C25H22BrClN2O3S2 — CID 19253789

About 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 19253789) has the molecular formula C25H22BrClN2O3S2 and a molecular weight of 577.95 g/mol. Its IUPAC name is 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 19253789
• Molecular Formula: C25H22BrClN2O3S2
• Molecular Weight: 577.95 g/mol
• Exact Mass: 575.99
• IUPAC Name: 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CCC(C3)C12)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22BrClN2O3S2/c26-14-3-8-18(32-11-19(30)28-16-6-4-15(27)5-7-16)17(10-14)21-20-12-1-2-13(9-12)22(20)33-24-23(21)34-25(31)29-24/h3-8,10,12-13,20-22H,1-2,9,11H2,(H,28,30)(H,29,31)
• InChIKey: CBFHWDMXJKDIOE-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.95
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
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-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 19253789) is 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CCC(C3)C12)Nc1ccc(Cl)cc1.

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

The InChIKey is CBFHWDMXJKDIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O3S2/c26-14-3-8-18(32-11-19(30)28-16-6-4-15(27)5-7-16)17(10-14)21-20-12-1-2-13(9-12)22(20)33-24-23(21)34-25(31)29-24/h3-8,10,12-13,20-22H,1-2,9,11H2,(H,28,30)(H,29,31).

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

2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 577.95 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(9S)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 19253789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).