dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

C24H14N2O8S8 — CID 101022850

IUPACdimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC2=C(C#N)S/C(=C3/SC(C#N)=C(C=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1
InChIInChI=1S/C24H14N2O8S8/c1-31-19(27)15-16(20(28)32-2)40-13(39-15)5-9-11(7-25)37-23(35-9)24-36-10(12(8-26)38-24)6-14-41-17(21(29)33-3)18(42-14)22(30)34-4/h5-6H,1-4H3/b24-23+
InChIKeyFOUIFLDBELHHFI-WCWDXBQESA-N
MW714.92 g/mol
LogP6.30
Rot. Bonds6

About dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101022850) has the molecular formula C24H14N2O8S8 and a molecular weight of 714.92 g/mol. Its IUPAC name is dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID101022850
Molecular FormulaC24H14N2O8S8
Molecular Weight714.92 g/mol
Exact Mass713.85
IUPAC Namedimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC2=C(C#N)S/C(=C3/SC(C#N)=C(C=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1
InChIInChI=1S/C24H14N2O8S8/c1-31-19(27)15-16(20(28)32-2)40-13(39-15)5-9-11(7-25)37-23(35-9)24-36-10(12(8-26)38-24)6-14-41-17(21(29)33-3)18(42-14)22(30)34-4/h5-6H,1-4H3/b24-23+
InChIKeyFOUIFLDBELHHFI-WCWDXBQESA-N
XLogP6.30
TPSA152.78 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.92
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-[4-[[5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-(4,5-dicyano-1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101443706

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101022850) is dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC2=C(C#N)S/C(=C3/SC(C#N)=C(C=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1.
What is the InChIKey of dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is FOUIFLDBELHHFI-WCWDXBQESA-N. The full InChI is InChI=1S/C24H14N2O8S8/c1-31-19(27)15-16(20(28)32-2)40-13(39-15)5-9-11(7-25)37-23(35-9)24-36-10(12(8-26)38-24)6-14-41-17(21(29)33-3)18(42-14)22(30)34-4/h5-6H,1-4H3/b24-23+.
What are the key properties of dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 714.92 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2E)-2-[4-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]-5-cyano-1,3-dithiol-2-ylidene]-5-cyano-1,3-dithiol-4-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101022850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).