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

C32H26FN3O5S3 — CID 18859728

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

2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 18859728) has the molecular formula C32H26FN3O5S3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 18859728
• Molecular Formula: C32H26FN3O5S3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.10
• IUPAC Name: 2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2cccs2)C2C4CC(C2S3)C2C(=O)N(c3ccc(F)cc3)C(=O)C42)cc1
• InChI: InChI=1S/C32H26FN3O5S3/c1-41-18-10-6-16(7-11-18)34-22(37)14-35-31-28(44-32(35)40)26(21-3-2-12-42-21)23-19-13-20(27(23)43-31)25-24(19)29(38)36(30(25)39)17-8-4-15(33)5-9-17/h2-12,19-20,23-27H,13-14H2,1H3,(H,34,37)
• InChIKey: SOLQNZBZPUGABP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
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 2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide (CID 18859728) is 2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)C(c2cccs2)C2C4CC(C2S3)C2C(=O)N(c3ccc(F)cc3)C(=O)C42)cc1.

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

The InChIKey is SOLQNZBZPUGABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O5S3/c1-41-18-10-6-16(7-11-18)34-22(37)14-35-31-28(44-32(35)40)26(21-3-2-12-42-21)23-19-13-20(27(23)43-31)25-24(19)29(38)36(30(25)39)17-8-4-15(33)5-9-17/h2-12,19-20,23-27H,13-14H2,1H3,(H,34,37).

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

2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 647.78 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14-(4-fluorophenyl)-6,13,15-trioxo-9-thiophen-2-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18859728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).