(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid

C13H14N2O2S — CID 43170000

IUPAC(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N2CCCCC2)s1)C(=O)O
InChIInChI=1S/C13H14N2O2S/c14-9-10(13(16)17)8-11-4-5-12(18-11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,16,17)/b10-8+
InChIKeyZCRVJDIBJWUBIT-CSKARUKUSA-N
MW262.33 g/mol
LogP2.73
Rot. Bonds3

About (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid

(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid (PubChem CID 43170000) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
PubChem CID43170000
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(N2CCCCC2)s1)C(=O)O
InChIInChI=1S/C13H14N2O2S/c14-9-10(13(16)17)8-11-4-5-12(18-11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,16,17)/b10-8+
InChIKeyZCRVJDIBJWUBIT-CSKARUKUSA-N
XLogP2.73
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoate
CID 53382469
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2427260
2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid
CID 75020431
5-piperidin-1-ylthiophene-2-carbonitrile
CID 83878239
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
(E)-2-cyano-3-[5-[4-[5-(N-phenylanilino)thiophen-2-yl]-2,1,3-benzoselenadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
CID 102398553

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid (CID 43170000) is (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid is N#C/C(=C\c1ccc(N2CCCCC2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is ZCRVJDIBJWUBIT-CSKARUKUSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-9-10(13(16)17)8-11-4-5-12(18-11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,16,17)/b10-8+.
What are the key properties of (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid?
(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 43170000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).