3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C13H14N2O3S — CID 77017730

IUPAC3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN(CCC#N)C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C13H14N2O3S/c1-2-15(8-3-7-14)13(18)12-10(6-9-19-12)4-5-11(16)17/h4-6,9H,2-3,8H2,1H3,(H,16,17)
InChIKeyMAIMMJWYAZRMFK-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.22
Rot. Bonds6

About 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77017730) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77017730
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN(CCC#N)C(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C13H14N2O3S/c1-2-15(8-3-7-14)13(18)12-10(6-9-19-12)4-5-11(16)17/h4-6,9H,2-3,8H2,1H3,(H,16,17)
InChIKeyMAIMMJWYAZRMFK-UHFFFAOYSA-N
XLogP2.22
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913965
3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007658
(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293773
(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476794
3-[2-[bis(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017484
3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007768
3-[2-[[2-cyanoethyl(propan-2-yl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917938
3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918041
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-[benzyl(methyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007124
3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017853

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77017730) is 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is CCN(CCC#N)C(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is MAIMMJWYAZRMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-15(8-3-7-14)13(18)12-10(6-9-19-12)4-5-11(16)17/h4-6,9H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77017730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).