4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid

C11H13NO3S — CID 24708663

IUPAC4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C=C/c1cccs1
InChIInChI=1S/C11H13NO3S/c13-10(12-7-1-4-11(14)15)6-5-9-3-2-8-16-9/h2-3,5-6,8H,1,4,7H2,(H,12,13)(H,14,15)/b6-5+
InChIKeySNNWFWIRNLKPEG-AATRIKPKSA-N
MW239.30 g/mol
LogP1.74
Rot. Bonds6

About 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid

4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid (PubChem CID 24708663) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
PubChem CID24708663
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)/C=C/c1cccs1
InChIInChI=1S/C11H13NO3S/c13-10(12-7-1-4-11(14)15)6-5-9-3-2-8-16-9/h2-3,5-6,8H,1,4,7H2,(H,12,13)(H,14,15)/b6-5+
InChIKeySNNWFWIRNLKPEG-AATRIKPKSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
(E)-N-(4-azidobutyl)-3-thiophen-2-ylprop-2-enamide
CID 106386523
(E)-N-(2-phenylsulfanylethyl)-3-thiophen-2-ylprop-2-enamide
CID 9483071
N-[2-(cyclopropylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 76948189
4-methyl-4-(3-thiophen-2-ylprop-2-enoylamino)pentanoic acid
CID 76931840
(E)-N-[5-[benzyl(ethyl)amino]pentyl]-3-thiophen-2-ylprop-2-enamide
CID 15741719
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-[2-(2-methoxyethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 82994511
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
N-(3-piperidin-4-yloxypropyl)-3-thiophen-2-ylprop-2-enamide
CID 77009043

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid (CID 24708663) is 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid is O=C(O)CCCNC(=O)/C=C/c1cccs1.
What is the InChIKey of 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid?
The InChIKey is SNNWFWIRNLKPEG-AATRIKPKSA-N. The full InChI is InChI=1S/C11H13NO3S/c13-10(12-7-1-4-11(14)15)6-5-9-3-2-8-16-9/h2-3,5-6,8H,1,4,7H2,(H,12,13)(H,14,15)/b6-5+.
What are the key properties of 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid?
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 24708663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).