ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate

C29H24ClFN2O5S2 — CID 18859644

About ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate

ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate (PubChem CID 18859644) has the molecular formula C29H24ClFN2O5S2 and a molecular weight of 599.11 g/mol. Its IUPAC name is ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate
• PubChem CID: 18859644
• Molecular Formula: C29H24ClFN2O5S2
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.08
• IUPAC Name: ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)C(c1ccc(Cl)cc1)C1C3CC(C1S2)C1C(=O)N(c2ccc(F)cc2)C(=O)C31
• InChI: InChI=1S/C29H24ClFN2O5S2/c1-2-38-19(34)12-32-28-25(40-29(32)37)20(13-3-5-14(30)6-4-13)21-17-11-18(24(21)39-28)23-22(17)26(35)33(27(23)36)16-9-7-15(31)8-10-16/h3-10,17-18,20-24H,2,11-12H2,1H3
• InChIKey: XLGUYZRWKAUJMK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 85.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate?

The IUPAC name of ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate (CID 18859644) is ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate.

What is the SMILES notation for ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate?

The canonical SMILES for ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate is CCOC(=O)Cn1c2c(sc1=O)C(c1ccc(Cl)cc1)C1C3CC(C1S2)C1C(=O)N(c2ccc(F)cc2)C(=O)C31.

What is the InChIKey of ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate?

The InChIKey is XLGUYZRWKAUJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O5S2/c1-2-38-19(34)12-32-28-25(40-29(32)37)20(13-3-5-14(30)6-4-13)21-17-11-18(24(21)39-28)23-22(17)26(35)33(27(23)36)16-9-7-15(31)8-10-16/h3-10,17-18,20-24H,2,11-12H2,1H3.

What are the key properties of ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate?

ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate has a molecular weight of 599.11 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[9-(4-chlorophenyl)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]acetate is sourced from PubChem (CID 18859644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).