4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid

C14H10N2O2S — CID 2766405

IUPAC4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(C(=O)O)cc1)c1cccs1
InChIInChI=1S/C14H10N2O2S/c15-8-11(13-2-1-7-19-13)9-16-12-5-3-10(4-6-12)14(17)18/h1-7,9,16H,(H,17,18)/b11-9-
InChIKeyZCAUISOUJUFPIO-LUAWRHEFSA-N
MW270.31 g/mol
LogP3.42
Rot. Bonds4

About 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid

4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid (PubChem CID 2766405) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid
PubChem CID2766405
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1ccc(C(=O)O)cc1)c1cccs1
InChIInChI=1S/C14H10N2O2S/c15-8-11(13-2-1-7-19-13)9-16-12-5-3-10(4-6-12)14(17)18/h1-7,9,16H,(H,17,18)/b11-9-
InChIKeyZCAUISOUJUFPIO-LUAWRHEFSA-N
XLogP3.42
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
4-[[(Z)-3-(4-anilinoanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823324
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
3-anilino-2-(4-chlorophenyl)prop-2-enenitrile
CID 3263591
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
5-[[4-(thiophene-2-carbonylamino)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 17296915
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
3-[3-chloro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343883
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid (CID 2766405) is 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid is N#C/C(=C/Nc1ccc(C(=O)O)cc1)c1cccs1.
What is the InChIKey of 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid?
The InChIKey is ZCAUISOUJUFPIO-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-8-11(13-2-1-7-19-13)9-16-12-5-3-10(4-6-12)14(17)18/h1-7,9,16H,(H,17,18)/b11-9-.
What are the key properties of 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid?
4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid has a molecular weight of 270.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-2-thiophen-2-ylethenyl]amino]benzoic acid is sourced from PubChem (CID 2766405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).