propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate

C28H32N2O6S4 — CID 59448877

IUPACpropan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILES[C-]#[N+]C(C(=O)OC(C)C)=C1Sc2c(OCCCC)c3c(c(OCCCC)c2S1)SC(=C(C#N)C(=O)OC(C)C)S3
InChIInChI=1S/C28H32N2O6S4/c1-8-10-12-33-19-21-22(38-27(37-21)17(14-29)25(31)35-15(3)4)20(34-13-11-9-2)24-23(19)39-28(40-24)18(30-7)26(32)36-16(5)6/h15-16H,8-13H2,1-6H3/b27-17-,28-18-
InChIKeyLXFVUONIHWQIIC-HJTNQMAYSA-N
MW620.84 g/mol
LogP8.17
Rot. Bonds12

About propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate

propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (PubChem CID 59448877) has the molecular formula C28H32N2O6S4 and a molecular weight of 620.84 g/mol. Its IUPAC name is propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
PubChem CID59448877
Molecular FormulaC28H32N2O6S4
Molecular Weight620.84 g/mol
Exact Mass620.11
IUPAC Namepropan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
SMILES[C-]#[N+]C(C(=O)OC(C)C)=C1Sc2c(OCCCC)c3c(c(OCCCC)c2S1)SC(=C(C#N)C(=O)OC(C)C)S3
InChIInChI=1S/C28H32N2O6S4/c1-8-10-12-33-19-21-22(38-27(37-21)17(14-29)25(31)35-15(3)4)20(34-13-11-9-2)24-23(19)39-28(40-24)18(30-7)26(32)36-16(5)6/h15-16H,8-13H2,1-6H3/b27-17-,28-18-
InChIKeyLXFVUONIHWQIIC-HJTNQMAYSA-N
XLogP8.17
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate with MolForge

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Related Compounds

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
octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate
CID 59449116
ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
CID 58322112
butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate
CID 158086716
4-[[(2E)-2-(2-amino-1-isocyano-2-oxoethylidene)-5-methyl-4-[4-(2-methylbutanoyloxy)butoxy]-1,3-benzodithiol-7-yl]oxy]butyl 2-methylbutanoate
CID 176804735
[4-[[2,6-bis[cyano(isocyano)methylidene]-8-[4-[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;[4-[4-[[8-[4-[4-(4-butylcyclohexanecarbonyl)oxycyclohexyl]cyclohexanecarbonyl]oxy-6-(1-cyano-2-methoxy-2-oxoethylidene)-2-(1-isocyano-2-methoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl]cyclohexyl] 4-butylcyclohexane-1-carboxylate;[4-[[6-[1-cyano-2-(2-methoxyethoxy)-2-oxoethylidene]-2-[1-isocyano-2-(2-methoxyethoxy)-2-oxoethylidene]-8-[4-[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 158979300
[8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate
CID 89065707
[2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-(4-methoxycyclohexanecarbonyl)oxy-1,3-benzodithiol-7-yl] 4-methoxycyclohexane-1-carboxylate
CID 88560516
2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile
CID 59171572
4-[[(2E)-2-[cyano(isocyano)methylidene]-4-[4-(2,2-dimethylbutanoyloxy)butoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]butyl 2,2-dimethylbutanoate
CID 176804746
[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-[5-(4-methylcyclohexyl)hexanoyloxy]-1,3-benzodithiol-4-yl] 4-ethylcyclohexane-1-carboxylate
CID 89222161
[(2E,6E)-6-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-hydroxy-2-(1-isocyano-3,3-dimethyl-2-oxobutylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] N-(3-triethoxysilylpropyl)carbamate
CID 140938219

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The IUPAC name of propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate (CID 59448877) is propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate.
What is the SMILES notation for propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The canonical SMILES for propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is [C-]#[N+]C(C(=O)OC(C)C)=C1Sc2c(OCCCC)c3c(c(OCCCC)c2S1)SC(=C(C#N)C(=O)OC(C)C)S3.
What is the InChIKey of propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
The InChIKey is LXFVUONIHWQIIC-HJTNQMAYSA-N. The full InChI is InChI=1S/C28H32N2O6S4/c1-8-10-12-33-19-21-22(38-27(37-21)17(14-29)25(31)35-15(3)4)20(34-13-11-9-2)24-23(19)39-28(40-24)18(30-7)26(32)36-16(5)6/h15-16H,8-13H2,1-6H3/b27-17-,28-18-.
What are the key properties of propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate?
propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate has a molecular weight of 620.84 g/mol, XLogP of 8.17, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate is sourced from PubChem (CID 59448877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).