(E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid

C11H13NO3S — CID 106003730

IUPAC(E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCCc1ccc(CNC(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C11H13NO3S/c1-2-8-3-4-9(16-8)7-12-10(13)5-6-11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)/b6-5+
InChIKeyHOUJFIVHJRQDTJ-AATRIKPKSA-N
MW239.30 g/mol
LogP1.57
Rot. Bonds5

About (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 106003730) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid
PubChem CID106003730
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid
SMILESCCc1ccc(CNC(=O)/C=C/C(=O)O)s1
InChIInChI=1S/C11H13NO3S/c1-2-8-3-4-9(16-8)7-12-10(13)5-6-11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)/b6-5+
InChIKeyHOUJFIVHJRQDTJ-AATRIKPKSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 103630100
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
1-amino-N-[(5-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 103809198
2-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 106003719
N-[(5-ethylthiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 103749033
3-amino-N-[(5-ethylthiophen-2-yl)methyl]-2-phenylpropanamide;hydrochloride
CID 119727860
N-[(5-ethylthiophen-2-yl)methyl]hydroxylamine
CID 82686078
(2S)-2-[(5-ethylthiophen-2-yl)methylamino]propanoic acid
CID 83194211
2-anilino-N-[(5-ethylthiophen-2-yl)methyl]acetamide;hydrochloride
CID 119727871
2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 106005579
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid
CID 106005415
(2S)-2-amino-N-[(5-ethylthiophen-2-yl)methyl]butanamide;hydrochloride
CID 119291761

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid (CID 106003730) is (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid is CCc1ccc(CNC(=O)/C=C/C(=O)O)s1.
What is the InChIKey of (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is HOUJFIVHJRQDTJ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-8-3-4-9(16-8)7-12-10(13)5-6-11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)/b6-5+.
What are the key properties of (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5-ethylthiophen-2-yl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106003730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).