(E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid

C11H15NO2S — CID 103259343

IUPAC(E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid
SMILESCCc1ccsc1CNC/C=C/C(=O)O
InChIInChI=1S/C11H15NO2S/c1-2-9-5-7-15-10(9)8-12-6-3-4-11(13)14/h3-5,7,12H,2,6,8H2,1H3,(H,13,14)/b4-3+
InChIKeyIUWQEGUMPNQFEH-ONEGZZNKSA-N
MW225.31 g/mol
LogP2.04
Rot. Bonds6

About (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid

(E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid (PubChem CID 103259343) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid
PubChem CID103259343
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid
SMILESCCc1ccsc1CNC/C=C/C(=O)O
InChIInChI=1S/C11H15NO2S/c1-2-9-5-7-15-10(9)8-12-6-3-4-11(13)14/h3-5,7,12H,2,6,8H2,1H3,(H,13,14)/b4-3+
InChIKeyIUWQEGUMPNQFEH-ONEGZZNKSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.04
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

3-(Thiophen-2-ylmethylamino)propanoic acid
CID 3308288
(2Z)-4-oxo-4-[(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 5702373
(E)-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 69518525
3-(4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 69518527
N-(thiophen-2-ylmethyl)propan-1-amine;2,2,2-trifluoroacetic acid
CID 177706258
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 55238036
(E)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 61731005
3-[2-(3,3,3-Trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 76218068
3-[4-[[Methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76909962
3-[5-[[Methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76910124
3-[2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917814
3-[2-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917943

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid (CID 103259343) is (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid is CCc1ccsc1CNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid?
The InChIKey is IUWQEGUMPNQFEH-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-2-9-5-7-15-10(9)8-12-6-3-4-11(13)14/h3-5,7,12H,2,6,8H2,1H3,(H,13,14)/b4-3+.
What are the key properties of (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid?
(E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-ethylthiophen-2-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103259343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).