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

C29H40N2O7S2 — CID 176804735

IUPAC4-[[(2E)-2-(2-amino-1-isocyano-2-oxoethylidene)-5-methyl-4-[4-(2-methylbutanoyloxy)butoxy]-1,3-benzodithiol-7-yl]oxy]butyl 2-methylbutanoate
SMILES[C-]#[N+]/C(C(N)=O)=C1\Sc2c(OCCCCOC(=O)C(C)CC)cc(C)c(OCCCCOC(=O)C(C)CC)c2S1
InChIInChI=1S/C29H40N2O7S2/c1-7-18(3)27(33)37-15-11-9-13-35-21-17-20(5)23(36-14-10-12-16-38-28(34)19(4)8-2)25-24(21)39-29(40-25)22(31-6)26(30)32/h17-19H,7-16H2,1-5H3,(H2,30,32)/b29-22+
InChIKeyQWHOMZSZBFZGJK-QUPMIFSKSA-N
MW592.78 g/mol
LogP6.26
Rot. Bonds17

About 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

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 (PubChem CID 176804735) has the molecular formula C29H40N2O7S2 and a molecular weight of 592.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(2E)-2-(2-amino-1-isocyano-2-oxoethylidene)-5-methyl-4-[4-(2-methylbutanoyloxy)butoxy]-1,3-benzodithiol-7-yl]oxy]butyl 2-methylbutanoate
PubChem CID176804735
Molecular FormulaC29H40N2O7S2
Molecular Weight592.78 g/mol
Exact Mass592.23
IUPAC Name4-[[(2E)-2-(2-amino-1-isocyano-2-oxoethylidene)-5-methyl-4-[4-(2-methylbutanoyloxy)butoxy]-1,3-benzodithiol-7-yl]oxy]butyl 2-methylbutanoate
SMILES[C-]#[N+]/C(C(N)=O)=C1\Sc2c(OCCCCOC(=O)C(C)CC)cc(C)c(OCCCCOC(=O)C(C)CC)c2S1
InChIInChI=1S/C29H40N2O7S2/c1-7-18(3)27(33)37-15-11-9-13-35-21-17-20(5)23(36-14-10-12-16-38-28(34)19(4)8-2)25-24(21)39-29(40-25)22(31-6)26(30)32/h17-19H,7-16H2,1-5H3,(H2,30,32)/b29-22+
InChIKeyQWHOMZSZBFZGJK-QUPMIFSKSA-N
XLogP6.26
TPSA118.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-7-[2-(4-methyl-3-oxohexoxy)ethoxy]-1,3-benzodithiol-4-yl]oxy]ethoxy]ethyl 2-methylbutanoate
CID 176804742
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
1-O-[3-[9-[[(2E)-2-[cyano(isocyano)methylidene]-5-methyl-4-[9-[3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxypropoxy]-9-oxononoxy]-1,3-benzodithiol-7-yl]oxy]nonanoyloxy]propyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 166506068
3-hydroxypropyl 9-[[2-(dicyanomethylidene)-4-[9-(3-hydroxypropoxy)-9-oxononoxy]-5-methyl-1,3-benzodithiol-7-yl]oxy]nonanoate
CID 167239986
ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
CID 170016927
10-[2,5-dimethyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]decyl 2-methylbutanoate
CID 166052271
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
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
3-(2-oxochromen-4-yl)oxypropyl 2-methylbutanoate
CID 164525443
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
[(6E)-6-(2-amino-1-isocyano-2-oxoethylidene)-2-[1-(benzenesulfonyl)-2-ethoxy-2-oxoethylidene]-4-phenylmethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-ethylhexanoate
CID 59171582
[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
CID 129085877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]/C(C(N)=O)=C1\Sc2c(OCCCCOC(=O)C(C)CC)cc(C)c(OCCCCOC(=O)C(C)CC)c2S1.
What is the InChIKey of 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?
The InChIKey is QWHOMZSZBFZGJK-QUPMIFSKSA-N. The full InChI is InChI=1S/C29H40N2O7S2/c1-7-18(3)27(33)37-15-11-9-13-35-21-17-20(5)23(36-14-10-12-16-38-28(34)19(4)8-2)25-24(21)39-29(40-25)22(31-6)26(30)32/h17-19H,7-16H2,1-5H3,(H2,30,32)/b29-22+.
What are the key properties of 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?
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 has a molecular weight of 592.78 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176804735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).