2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate

C28H17O7S2- — CID 59061717

About 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate

2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate (PubChem CID 59061717) has the molecular formula C28H17O7S2- and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate.

Molecular Properties

• Compound Name: 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
• PubChem CID: 59061717
• Molecular Formula: C28H17O7S2-
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.04
• IUPAC Name: 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
• SMILES: O=C(C(=C\C=C1\C(=O)c2ccccc2S1(=O)=O)/C=C/C1=C([O-])c2ccccc2S1(=O)=O)c1ccccc1
• InChI: InChI=1S/C28H18O7S2/c29-26(18-8-2-1-3-9-18)19(14-16-24-27(30)20-10-4-6-12-22(20)36(24,32)33)15-17-25-28(31)21-11-5-7-13-23(21)37(25,34)35/h1-17,30H/p-1/b16-14+,19-15-,25-17-
• InChIKey: RWXWJNNDLHKZAM-ULHNXDQJSA-M
• XLogP: 3.42
• TPSA: 125.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?

The IUPAC name of 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate (CID 59061717) is 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate.

What is the SMILES notation for 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?

The canonical SMILES for 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate is O=C(C(=C\C=C1\C(=O)c2ccccc2S1(=O)=O)/C=C/C1=C([O-])c2ccccc2S1(=O)=O)c1ccccc1.

What is the InChIKey of 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?

The InChIKey is RWXWJNNDLHKZAM-ULHNXDQJSA-M. The full InChI is InChI=1S/C28H18O7S2/c29-26(18-8-2-1-3-9-18)19(14-16-24-27(30)20-10-4-6-12-22(20)36(24,32)33)15-17-25-28(31)21-11-5-7-13-23(21)37(25,34)35/h1-17,30H/p-1/b16-14+,19-15-,25-17-.

What are the key properties of 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?

2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate has a molecular weight of 529.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate is sourced from PubChem (CID 59061717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).