4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid

C12H15NO2S — CID 76940728

IUPAC4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
SMILESO=C(O)C=CCN(Cc1ccsc1)C1CC1
InChIInChI=1S/C12H15NO2S/c14-12(15)2-1-6-13(11-3-4-11)8-10-5-7-16-9-10/h1-2,5,7,9,11H,3-4,6,8H2,(H,14,15)
InChIKeyGJSSLEXCIYFUGK-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.35
Rot. Bonds6

About 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid

4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid (PubChem CID 76940728) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
PubChem CID76940728
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
SMILESO=C(O)C=CCN(Cc1ccsc1)C1CC1
InChIInChI=1S/C12H15NO2S/c14-12(15)2-1-6-13(11-3-4-11)8-10-5-7-16-9-10/h1-2,5,7,9,11H,3-4,6,8H2,(H,14,15)
InChIKeyGJSSLEXCIYFUGK-UHFFFAOYSA-N
XLogP2.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 62342528
4-[methyl(thiophen-3-ylmethyl)amino]but-2-enoic acid
CID 76940528
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetamide
CID 47288219
4-amino-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434027
5-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,2-dimethylpentanoic acid
CID 65255298
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N-methyl-N-phenylacetamide
CID 60516192
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
N-(2-chloroethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61435255
4-[cyclopropyl(thiophen-3-ylmethyl)amino]butan-1-ol
CID 61435347
2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434075
3-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,2-dimethylpropanal
CID 62276426

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid?
The IUPAC name of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid (CID 76940728) is 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid?
The canonical SMILES for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid is O=C(O)C=CCN(Cc1ccsc1)C1CC1.
What is the InChIKey of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid?
The InChIKey is GJSSLEXCIYFUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-12(15)2-1-6-13(11-3-4-11)8-10-5-7-16-9-10/h1-2,5,7,9,11H,3-4,6,8H2,(H,14,15).
What are the key properties of 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid?
4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid has a molecular weight of 237.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(thiophen-3-ylmethyl)amino]but-2-enoic acid is sourced from PubChem (CID 76940728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).