4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid

C16H8N4O2S — CID 168610005

IUPAC4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1cc(-c2ccsc2)ccc1C(=O)O
InChIInChI=1S/C16H8N4O2S/c17-6-12(7-18)15(8-19)20-14-5-10(11-3-4-23-9-11)1-2-13(14)16(21)22/h1-5,9,20H,(H,21,22)
InChIKeyDZDVACIKQWYQQJ-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.35
Rot. Bonds4

About 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid

4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168610005) has the molecular formula C16H8N4O2S and a molecular weight of 320.33 g/mol. Its IUPAC name is 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168610005
Molecular FormulaC16H8N4O2S
Molecular Weight320.33 g/mol
Exact Mass320.04
IUPAC Name4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESN#CC(C#N)=C(C#N)Nc1cc(-c2ccsc2)ccc1C(=O)O
InChIInChI=1S/C16H8N4O2S/c17-6-12(7-18)15(8-19)20-14-5-10(11-3-4-23-9-11)1-2-13(14)16(21)22/h1-5,9,20H,(H,21,22)
InChIKeyDZDVACIKQWYQQJ-UHFFFAOYSA-N
XLogP3.35
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dicyanomethylidene)hydrazinyl]-4-thiophen-3-ylbenzoic acid
CID 169341212
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
2,3-dichloro-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609884
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
2-iodo-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168609903
2-pyrrolidin-1-yl-4-thiophen-3-ylbenzoic acid
CID 168515211
N-(2-amino-5-thiophen-3-ylphenyl)-4-methylbenzamide
CID 68725610
methyl 4-fluoro-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168606547
5-methyl-2-thiophen-3-ylbenzoic acid
CID 53224821
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168610005) is 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid is N#CC(C#N)=C(C#N)Nc1cc(-c2ccsc2)ccc1C(=O)O.
What is the InChIKey of 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is DZDVACIKQWYQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N4O2S/c17-6-12(7-18)15(8-19)20-14-5-10(11-3-4-23-9-11)1-2-13(14)16(21)22/h1-5,9,20H,(H,21,22).
What are the key properties of 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid?
4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 320.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-3-yl-2-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168610005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).