ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate

C27H28N2O8S4 — CID 58322056

About ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate

ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate (PubChem CID 58322056) has the molecular formula C27H28N2O8S4 and a molecular weight of 636.80 g/mol. Its IUPAC name is ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate.

Molecular Properties

• Compound Name: ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate
• PubChem CID: 58322056
• Molecular Formula: C27H28N2O8S4
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.07
• IUPAC Name: ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate
• SMILES: [C-]#[N+]C(CC)=C1Sc2c(OC(=O)OCCCC)c3c(c(OC(=O)OCCCC)c2S1)SC(=C(C#N)C(=O)OCC)S3
• InChI: InChI=1S/C27H28N2O8S4/c1-6-10-12-34-26(31)36-17-19-20(39-24(38-19)15(14-28)23(30)33-9-4)18(37-27(32)35-13-11-7-2)22-21(17)40-25(41-22)16(8-3)29-5/h6-13H2,1-4H3/b24-15-,25-16-
• InChIKey: UOZYEZPLENKQCE-URXAUHHJSA-N
• XLogP: 8.51
• TPSA: 125.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate?

The IUPAC name of ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate (CID 58322056) is ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate.

What is the SMILES notation for ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate?

The canonical SMILES for ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate is [C-]#[N+]C(CC)=C1Sc2c(OC(=O)OCCCC)c3c(c(OC(=O)OCCCC)c2S1)SC(=C(C#N)C(=O)OCC)S3.

What is the InChIKey of ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate?

The InChIKey is UOZYEZPLENKQCE-URXAUHHJSA-N. The full InChI is InChI=1S/C27H28N2O8S4/c1-6-10-12-34-26(31)36-17-19-20(39-24(38-19)15(14-28)23(30)33-9-4)18(37-27(32)35-13-11-7-2)22-21(17)40-25(41-22)16(8-3)29-5/h6-13H2,1-4H3/b24-15-,25-16-.

What are the key properties of ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate?

ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate has a molecular weight of 636.80 g/mol, XLogP of 8.51, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,8-bis(butoxycarbonyloxy)-6-(1-isocyanopropylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]-2-cyanoacetate is sourced from PubChem (CID 58322056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).