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

C26H23N3O5S2 — CID 19250220

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

2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide (PubChem CID 19250220) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 19250220
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: 2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)C3C4CC(C3C2=O)C2C(c3ccco3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C26H23N3O5S2/c1-11-4-6-12(7-5-11)27-16(30)10-29-24(31)18-13-9-14(19(18)25(29)32)21-17(13)20(15-3-2-8-34-15)22-23(35-21)28-26(33)36-22/h2-8,13-14,17-21H,9-10H2,1H3,(H,27,30)(H,28,33)
• InChIKey: JPQZTRPSNXEKTB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 112.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide (CID 19250220) is 2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)C3C4CC(C3C2=O)C2C(c3ccco3)c3sc(=O)[nH]c3SC42)cc1.

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

The InChIKey is JPQZTRPSNXEKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-11-4-6-12(7-5-11)27-16(30)10-29-24(31)18-13-9-14(19(18)25(29)32)21-17(13)20(15-3-2-8-34-15)22-23(35-21)28-26(33)36-22/h2-8,13-14,17-21H,9-10H2,1H3,(H,27,30)(H,28,33).

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

2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 521.62 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19250220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).