tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate

C22H20N2O6S4 — CID 88895712

IUPACtert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILESCC(C)(C)OC(=O)C(C#N)=C1Sc2c(O)c3c(c(O)c2S1)SC(=C(C#N)C(=O)OC(C)(C)C)S3
InChIInChI=1S/C22H20N2O6S4/c1-21(2,3)29-17(27)9(7-23)19-31-13-11(25)15-16(12(26)14(13)32-19)34-20(33-15)10(8-24)18(28)30-22(4,5)6/h25-26H,1-6H3/b19-9-,20-10-
InChIKeyCZGCXAYOFDYJTF-QJUDHZBZSA-N
MW536.68 g/mol
LogP5.65
Rot. Bonds2

About tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate

tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (PubChem CID 88895712) has the molecular formula C22H20N2O6S4 and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
PubChem CID88895712
Molecular FormulaC22H20N2O6S4
Molecular Weight536.68 g/mol
Exact Mass536.02
IUPAC Nametert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILESCC(C)(C)OC(=O)C(C#N)=C1Sc2c(O)c3c(c(O)c2S1)SC(=C(C#N)C(=O)OC(C)(C)C)S3
InChIInChI=1S/C22H20N2O6S4/c1-21(2,3)29-17(27)9(7-23)19-31-13-11(25)15-16(12(26)14(13)32-19)34-20(33-15)10(8-24)18(28)30-22(4,5)6/h25-26H,1-6H3/b19-9-,20-10-
InChIKeyCZGCXAYOFDYJTF-QJUDHZBZSA-N
XLogP5.65
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 88895791
tert-butyl 2-[4,8-bis(2-ethylhexoxy)-2-[1-isocyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate
CID 59171538
2-(4,7-dimethoxy-1,3-benzodithiol-2-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 59171596
tert-butyl (2E)-2-cyano-2-(3,4-dimethyl-5-oxopyrrol-2-ylidene)acetate
CID 5365155
tert-butyl (2Z)-2-cyano-2-[5-[(5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidin-2-yl]pyrrolidin-2-ylidene]acetate
CID 6147627
tert-butyl (2Z)-2-(2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-ylidene)-2-cyanoacetate
CID 5376275
tert-butyl 3-amino-2-thiocyanatobut-2-enoate
CID 141433854
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
tert-butyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
CID 53253389
methyl (2R,5E)-5-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-2-carboxylate
CID 92857548
ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl 2-cyanopenta-2,4-dienoate
CID 57006848

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The IUPAC name of tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (CID 88895712) is tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.
What is the SMILES notation for tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The canonical SMILES for tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is CC(C)(C)OC(=O)C(C#N)=C1Sc2c(O)c3c(c(O)c2S1)SC(=C(C#N)C(=O)OC(C)(C)C)S3.
What is the InChIKey of tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The InChIKey is CZGCXAYOFDYJTF-QJUDHZBZSA-N. The full InChI is InChI=1S/C22H20N2O6S4/c1-21(2,3)29-17(27)9(7-23)19-31-13-11(25)15-16(12(26)14(13)32-19)34-20(33-15)10(8-24)18(28)30-22(4,5)6/h25-26H,1-6H3/b19-9-,20-10-.
What are the key properties of tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate has a molecular weight of 536.68 g/mol, XLogP of 5.65, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is sourced from PubChem (CID 88895712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).