5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid

C8H8N2O2S — CID 55269530

IUPAC5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid
SMILESN#CCC(N)c1ccc(C(=O)O)s1
InChIInChI=1S/C8H8N2O2S/c9-4-3-5(10)6-1-2-7(13-6)8(11)12/h1-2,5H,3,10H2,(H,11,12)
InChIKeyQYCLIVUCZFCBKK-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.36
Rot. Bonds3

About 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid

5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid (PubChem CID 55269530) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid
PubChem CID55269530
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid
SMILESN#CCC(N)c1ccc(C(=O)O)s1
InChIInChI=1S/C8H8N2O2S/c9-4-3-5(10)6-1-2-7(13-6)8(11)12/h1-2,5H,3,10H2,(H,11,12)
InChIKeyQYCLIVUCZFCBKK-UHFFFAOYSA-N
XLogP1.36
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R)-1-amino-2-hydroxyethyl]thiophene-2-carboxylic acid
CID 130634208
5-[(1S)-1-aminopropyl]thiophene-2-carboxylic acid
CID 55270481
5-[(1S)-1-aminoethyl]thiophene-2-carboxylic acid
CID 92763509
5-[(1R)-1-aminoethyl]thiophene-2-carboxylic acid
CID 58418334
4-[(1S)-1-amino-2-cyanoethyl]benzoic acid
CID 130706454
(3S)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile
CID 131198390
(3R)-3-amino-3-(5-ethylthiophen-2-yl)propanenitrile
CID 55277378
5-(1-amino-2-methylpropyl)thiophene-2-carboxylic acid
CID 55272746
5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377933
(3R)-3-amino-3-(5-cyanothiophen-2-yl)propanoic acid
CID 130675880
5-(2-cyanoethanethioyl)thiophene-2-carboxylic acid
CID 101282924
ethyl 5-(3-cyano-1,2-dihydroxypropyl)thiophene-2-carboxylate
CID 171901244

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid (CID 55269530) is 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid is N#CCC(N)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid?
The InChIKey is QYCLIVUCZFCBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c9-4-3-5(10)6-1-2-7(13-6)8(11)12/h1-2,5H,3,10H2,(H,11,12).
What are the key properties of 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid?
5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid has a molecular weight of 196.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-cyanoethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 55269530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).