[(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

C36H34N2O8S5 — CID 59171582

IUPAC[(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
SMILES[C-]#[N+]/C(C(N)=O)=C1\Sc2c(OCc3ccccc3)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C(=O)OCC)S(=O)(=O)c1ccccc1)S3
InChIInChI=1S/C36H34N2O8S5/c1-5-8-17-22(6-2)33(40)46-26-29-27(47-35(48-29)24(38-4)32(37)39)25(45-20-21-15-11-9-12-16-21)28-30(26)50-36(49-28)31(34(41)44-7-3)51(42,43)23-18-13-10-14-19-23/h9-16,18-19,22H,5-8,17,20H2,1-3H3,(H2,37,39)/b35-24+,36-31?
InChIKeyYKRVSXHKDDWLQD-SKDCXPQVSA-N
MW783.01 g/mol
LogP8.56
Rot. Bonds14

About [(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

[(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 (PubChem CID 59171582) has the molecular formula C36H34N2O8S5 and a molecular weight of 783.01 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59171582
Molecular FormulaC36H34N2O8S5
Molecular Weight783.01 g/mol
Exact Mass782.09
IUPAC Name[(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
SMILES[C-]#[N+]/C(C(N)=O)=C1\Sc2c(OCc3ccccc3)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C(=O)OCC)S(=O)(=O)c1ccccc1)S3
InChIInChI=1S/C36H34N2O8S5/c1-5-8-17-22(6-2)33(40)46-26-29-27(47-35(48-29)24(38-4)32(37)39)25(45-20-21-15-11-9-12-16-21)28-30(26)50-36(49-28)31(34(41)44-7-3)51(42,43)23-18-13-10-14-19-23/h9-16,18-19,22H,5-8,17,20H2,1-3H3,(H2,37,39)/b35-24+,36-31?
InChIKeyYKRVSXHKDDWLQD-SKDCXPQVSA-N
XLogP8.56
TPSA143.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.01
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 2-butylhexanoate
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[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
phenyl 2-ethylhexanoate
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[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
CID 135239799
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 168852365
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
benzyl 2-decyldodecanoate
CID 129279401
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
phenyl 2-ethyloctanoate
CID 54211656
tribenzylstannyl 2-ethylhexanoate
CID 66766043
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [C-]#[N+]/C(C(N)=O)=C1\Sc2c(OCc3ccccc3)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C(=O)OCC)S(=O)(=O)c1ccccc1)S3.
What is the InChIKey of [(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?
The InChIKey is YKRVSXHKDDWLQD-SKDCXPQVSA-N. The full InChI is InChI=1S/C36H34N2O8S5/c1-5-8-17-22(6-2)33(40)46-26-29-27(47-35(48-29)24(38-4)32(37)39)25(45-20-21-15-11-9-12-16-21)28-30(26)50-36(49-28)31(34(41)44-7-3)51(42,43)23-18-13-10-14-19-23/h9-16,18-19,22H,5-8,17,20H2,1-3H3,(H2,37,39)/b35-24+,36-31?.
What are the key properties of [(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?
[(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 has a molecular weight of 783.01 g/mol, XLogP of 8.56, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59171582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).