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-(4-chlorophenyl)acetamide

C25H22BrClN2O2S2 — CID 19249932

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-(4-chlorophenyl)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-(4-chlorophenyl)acetamide (PubChem CID 19249932) has the molecular formula C25H22BrClN2O2S2 and a molecular weight of 561.95 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-(4-chlorophenyl)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-(4-chlorophenyl)acetamide
• PubChem CID: 19249932
• Molecular Formula: C25H22BrClN2O2S2
• Molecular Weight: 561.95 g/mol
• Exact Mass: 560.00
• 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-(4-chlorophenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Br)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22BrClN2O2S2/c26-16-5-3-13(4-6-16)20-21-14-1-2-15(11-14)22(21)32-24-23(20)33-25(31)29(24)12-19(30)28-18-9-7-17(27)8-10-18/h3-10,14-15,20-22H,1-2,11-12H2,(H,28,30)/t14-,15-,20-,21-,22+/m0/s1
• InChIKey: FUDBVEFDSLLYFK-MCBCHBBLSA-N
• XLogP: 6.62
• 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	561.95
LogP ≤ 5	6.62
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-(4-chlorophenyl)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-(4-chlorophenyl)acetamide (CID 19249932) 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-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Br)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2)Nc1ccc(Cl)cc1.

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-(4-chlorophenyl)acetamide?

The InChIKey is FUDBVEFDSLLYFK-MCBCHBBLSA-N. The full InChI is InChI=1S/C25H22BrClN2O2S2/c26-16-5-3-13(4-6-16)20-21-14-1-2-15(11-14)22(21)32-24-23(20)33-25(31)29(24)12-19(30)28-18-9-7-17(27)8-10-18/h3-10,14-15,20-22H,1-2,11-12H2,(H,28,30)/t14-,15-,20-,21-,22+/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-(4-chlorophenyl)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-(4-chlorophenyl)acetamide has a molecular weight of 561.95 g/mol, XLogP of 6.62, 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-(4-chlorophenyl)acetamide is sourced from PubChem (CID 19249932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).