2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide

C29H25FN2O2S2 — CID 16636728

About 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide

2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide (PubChem CID 16636728) has the molecular formula C29H25FN2O2S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 16636728
• Molecular Formula: C29H25FN2O2S2
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C3CCC(C3)C1S2)Nc1cccc2ccccc12
• InChI: InChI=1S/C29H25FN2O2S2/c30-20-12-10-17(11-13-20)24-25-18-8-9-19(14-18)26(25)35-28-27(24)36-29(34)32(28)15-23(33)31-22-7-3-5-16-4-1-2-6-21(16)22/h1-7,10-13,18-19,24-26H,8-9,14-15H2,(H,31,33)
• InChIKey: RIDRHGNUBMTEKQ-UHFFFAOYSA-N
• XLogP: 6.49
• 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	516.66
LogP ≤ 5	6.49
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-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide (CID 16636728) is 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide is O=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C3CCC(C3)C1S2)Nc1cccc2ccccc12.

What is the InChIKey of 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is RIDRHGNUBMTEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O2S2/c30-20-12-10-17(11-13-20)24-25-18-8-9-19(14-18)26(25)35-28-27(24)36-29(34)32(28)15-23(33)31-22-7-3-5-16-4-1-2-6-21(16)22/h1-7,10-13,18-19,24-26H,8-9,14-15H2,(H,31,33).

What are the key properties of 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide?

2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 516.66 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-(4-fluorophenyl)-6-oxo-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-5-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 16636728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).