N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide

C30H38N4O2S4 — CID 88895875

IUPACN-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)Nc1c2c(c(NC(=O)C(CC)CCCC)c3c1SC(=C(C)C#N)S3)SC(=C(C)C#N)S2
InChIInChI=1S/C30H38N4O2S4/c1-7-11-13-19(9-3)27(35)33-21-23-25(39-29(37-23)17(5)15-31)22(34-28(36)20(10-4)14-12-8-2)26-24(21)38-30(40-26)18(6)16-32/h19-20H,7-14H2,1-6H3,(H,33,35)(H,34,36)/b29-17-,30-18+
InChIKeyBWISBDRYDDQKHW-QCOHSWCKSA-N
MW614.93 g/mol
LogP9.90
Rot. Bonds12

About N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide

N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide (PubChem CID 88895875) has the molecular formula C30H38N4O2S4 and a molecular weight of 614.93 g/mol. Its IUPAC name is N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide
PubChem CID88895875
Molecular FormulaC30H38N4O2S4
Molecular Weight614.93 g/mol
Exact Mass614.19
IUPAC NameN-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)Nc1c2c(c(NC(=O)C(CC)CCCC)c3c1SC(=C(C)C#N)S3)SC(=C(C)C#N)S2
InChIInChI=1S/C30H38N4O2S4/c1-7-11-13-19(9-3)27(35)33-21-23-25(39-29(37-23)17(5)15-31)22(34-28(36)20(10-4)14-12-8-2)26-24(21)38-30(40-26)18(6)16-32/h19-20H,7-14H2,1-6H3,(H,33,35)(H,34,36)/b29-17-,30-18+
InChIKeyBWISBDRYDDQKHW-QCOHSWCKSA-N
XLogP9.90
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.93
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide with MolForge

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Related Compounds

(2R)-2-ethyl-N-(2,4,6-trichlorophenyl)hexanamide
CID 40563643
(2S)-2-ethylhexanehydrazide
CID 40549650
N-(2-cyanoethyl)-2-ethylhexanamide
CID 62666386
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 168852365
2-ethyl-N-[2-(2-ethylhexanoylamino)ethyl]hexanamide
CID 4675082
N-(5-cyano-2-pyridinyl)-2-ethylhexanamide
CID 55063088
methyl 4-(2-ethylhexanoylamino)-1,5-dimethylpyrazole-3-carboxylate
CID 110280741
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide
CID 168944628
(2S)-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylhexanamide
CID 40537911

Frequently Asked Questions

What is the IUPAC name of N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide?
The IUPAC name of N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide (CID 88895875) is N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide.
What is the SMILES notation for N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide?
The canonical SMILES for N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide is CCCCC(CC)C(=O)Nc1c2c(c(NC(=O)C(CC)CCCC)c3c1SC(=C(C)C#N)S3)SC(=C(C)C#N)S2.
What is the InChIKey of N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide?
The InChIKey is BWISBDRYDDQKHW-QCOHSWCKSA-N. The full InChI is InChI=1S/C30H38N4O2S4/c1-7-11-13-19(9-3)27(35)33-21-23-25(39-29(37-23)17(5)15-31)22(34-28(36)20(10-4)14-12-8-2)26-24(21)38-30(40-26)18(6)16-32/h19-20H,7-14H2,1-6H3,(H,33,35)(H,34,36)/b29-17-,30-18+.
What are the key properties of N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide?
N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide has a molecular weight of 614.93 g/mol, XLogP of 9.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-bis(1-cyanoethylidene)-8-(2-ethylhexanoylamino)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl]-2-ethylhexanamide is sourced from PubChem (CID 88895875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).