(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid

C11H15NO2S — CID 103246682

IUPAC(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid
SMILESCc1ccc(C(C)NC/C=C/C(=O)O)s1
InChIInChI=1S/C11H15NO2S/c1-8-5-6-10(15-8)9(2)12-7-3-4-11(13)14/h3-6,9,12H,7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyCXYYIOWKPUMPMC-ONEGZZNKSA-N
MW225.31 g/mol
LogP2.35
Rot. Bonds5

About (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid

(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid (PubChem CID 103246682) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid
PubChem CID103246682
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid
SMILESCc1ccc(C(C)NC/C=C/C(=O)O)s1
InChIInChI=1S/C11H15NO2S/c1-8-5-6-10(15-8)9(2)12-7-3-4-11(13)14/h3-6,9,12H,7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyCXYYIOWKPUMPMC-ONEGZZNKSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid (CID 103246682) is (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid is Cc1ccc(C(C)NC/C=C/C(=O)O)s1.
What is the InChIKey of (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid?
The InChIKey is CXYYIOWKPUMPMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-5-6-10(15-8)9(2)12-7-3-4-11(13)14/h3-6,9,12H,7H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid?
(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103246682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).