2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid

C14H8N4O2S — CID 169341212

IUPAC2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid
SMILESN#CC(C#N)=NNc1cc(-c2ccsc2)ccc1C(=O)O
InChIInChI=1S/C14H8N4O2S/c15-6-11(7-16)17-18-13-5-9(10-3-4-21-8-10)1-2-12(13)14(19)20/h1-5,8,18H,(H,19,20)
InChIKeyYQVVVMOJMSYVKT-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.93
Rot. Bonds4

About 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid

2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid (PubChem CID 169341212) has the molecular formula C14H8N4O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid.

Molecular Properties

Compound Name2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid
PubChem CID169341212
Molecular FormulaC14H8N4O2S
Molecular Weight296.31 g/mol
Exact Mass296.04
IUPAC Name2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid
SMILESN#CC(C#N)=NNc1cc(-c2ccsc2)ccc1C(=O)O
InChIInChI=1S/C14H8N4O2S/c15-6-11(7-16)17-18-13-5-9(10-3-4-21-8-10)1-2-12(13)14(19)20/h1-5,8,18H,(H,19,20)
InChIKeyYQVVVMOJMSYVKT-UHFFFAOYSA-N
XLogP2.93
TPSA109.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610005
5-bromo-2-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169341935
2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid
CID 168515211
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
CID 169337524
2-[(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)hydrazinylidene]propanedinitrile
CID 169339144
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dinitrobenzoic acid
CID 169341705
2-[[2-hydroxy-5-(trifluoromethylsulfanyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338543
4-thiophen-3-ylbenzene-1,3-dicarboxylic acid
CID 59395096
4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169338216
5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]-N-methylbenzamide
CID 169338329

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid?
The IUPAC name of 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid (CID 169341212) is 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid.
What is the SMILES notation for 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid?
The canonical SMILES for 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid is N#CC(C#N)=NNc1cc(-c2ccsc2)ccc1C(=O)O.
What is the InChIKey of 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid?
The InChIKey is YQVVVMOJMSYVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S/c15-6-11(7-16)17-18-13-5-9(10-3-4-21-8-10)1-2-12(13)14(19)20/h1-5,8,18H,(H,19,20).
What are the key properties of 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid?
2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid has a molecular weight of 296.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid is sourced from PubChem (CID 169341212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).