(2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

C55H41N3O15S6 — CID 58419392

About (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid

(2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (PubChem CID 58419392) has the molecular formula C55H41N3O15S6 and a molecular weight of 1176.34 g/mol. Its IUPAC name is (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• PubChem CID: 58419392
• Molecular Formula: C55H41N3O15S6
• Molecular Weight: 1176.34 g/mol
• Exact Mass: 1175.09
• IUPAC Name: (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
• SMILES: CCN1c2ccccc2CCc2cc(-c3sc(-c4sc(-c5sc(-c6sc(-c7sc(/C=c8/s/c(=C(\C#N)C(=O)O)n(COC=O)c8=O)c8c7OCCO8)c7c6OCCO7)c6c5OCCO6)c5c4OCCO5)c4c3OCCO4)ccc21
• InChI: InChI=1S/C55H41N3O15S6/c1-2-57-30-6-4-3-5-26(30)7-8-27-21-28(9-10-31(27)57)44-36-37(67-14-13-66-36)47(76-44)48-40-41(71-18-17-70-40)51(78-48)52-43-42(72-19-20-73-43)50(79-52)49-39-38(68-15-16-69-39)46(77-49)45-35-34(64-11-12-65-35)32(74-45)22-33-53(60)58(24-63-25-59)54(75-33)29(23-56)55(61)62/h3-6,9-10,21-22,25H,2,7-8,11-20,24H2,1H3,(H,61,62)/b33-22+,54-29+
• InChIKey: BHOLMVVSYIFMLC-WXQVXYJMSA-N
• XLogP: 9.38
• TPSA: 204.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.34
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The IUPAC name of (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid (CID 58419392) is (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid.

What is the SMILES notation for (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The canonical SMILES for (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is CCN1c2ccccc2CCc2cc(-c3sc(-c4sc(-c5sc(-c6sc(-c7sc(/C=c8/s/c(=C(\C#N)C(=O)O)n(COC=O)c8=O)c8c7OCCO8)c7c6OCCO7)c6c5OCCO6)c5c4OCCO5)c4c3OCCO4)ccc21.

What is the InChIKey of (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

The InChIKey is BHOLMVVSYIFMLC-WXQVXYJMSA-N. The full InChI is InChI=1S/C55H41N3O15S6/c1-2-57-30-6-4-3-5-26(30)7-8-27-21-28(9-10-31(27)57)44-36-37(67-14-13-66-36)47(76-44)48-40-41(71-18-17-70-40)51(78-48)52-43-42(72-19-20-73-43)50(79-52)49-39-38(68-15-16-69-39)46(77-49)45-35-34(64-11-12-65-35)32(74-45)22-33-53(60)58(24-63-25-59)54(75-33)29(23-56)55(61)62/h3-6,9-10,21-22,25H,2,7-8,11-20,24H2,1H3,(H,61,62)/b33-22+,54-29+.

What are the key properties of (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid?

(2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid has a molecular weight of 1176.34 g/mol, XLogP of 9.38, 11 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-2-[(5E)-5-[[5-[5-[5-[7-[7-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-3-(formyloxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid is sourced from PubChem (CID 58419392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).