ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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

C30H27FN2O6S2 — CID 18859536

About ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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 18859536) has the molecular formula C30H27FN2O6S2 and a molecular weight of 594.69 g/mol. Its IUPAC name is ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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: 18859536
• Molecular Formula: C30H27FN2O6S2
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.13
• IUPAC Name: ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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(OC)cc1)C1C3CC(C1S2)C1C(=O)N(c2ccc(F)cc2)C(=O)C31
• InChI: InChI=1S/C30H27FN2O6S2/c1-3-39-20(34)13-32-29-26(41-30(32)37)21(14-4-10-17(38-2)11-5-14)22-18-12-19(25(22)40-29)24-23(18)27(35)33(28(24)36)16-8-6-15(31)7-9-16/h4-11,18-19,21-25H,3,12-13H2,1-2H3
• InChIKey: IZLQDWVKRCDHJG-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 94.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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 18859536) is ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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(OC)cc1)C1C3CC(C1S2)C1C(=O)N(c2ccc(F)cc2)C(=O)C31.

What is the InChIKey of ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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 IZLQDWVKRCDHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O6S2/c1-3-39-20(34)13-32-29-26(41-30(32)37)21(14-4-10-17(38-2)11-5-14)22-18-12-19(25(22)40-29)24-23(18)27(35)33(28(24)36)16-8-6-15(31)7-9-16/h4-11,18-19,21-25H,3,12-13H2,1-2H3.

What are the key properties of ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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 594.69 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[14-(4-fluorophenyl)-9-(4-methoxyphenyl)-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 18859536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).