methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate

C11H15NO2S — CID 103250546

IUPACmethyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate
SMILESCOC(=O)/C(C)=C/CNCc1ccsc1
InChIInChI=1S/C11H15NO2S/c1-9(11(13)14-2)3-5-12-7-10-4-6-15-8-10/h3-4,6,8,12H,5,7H2,1-2H3/b9-3+
InChIKeyJNPBPSAIEXDAEL-YCRREMRBSA-N
MW225.31 g/mol
LogP1.96
Rot. Bonds5

About methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate

methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate (PubChem CID 103250546) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate
PubChem CID103250546
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate
SMILESCOC(=O)/C(C)=C/CNCc1ccsc1
InChIInChI=1S/C11H15NO2S/c1-9(11(13)14-2)3-5-12-7-10-4-6-15-8-10/h3-4,6,8,12H,5,7H2,1-2H3/b9-3+
InChIKeyJNPBPSAIEXDAEL-YCRREMRBSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
CID 103255822
methyl 2-oxo-2-(thiophen-3-ylmethylamino)acetate
CID 112617233
3-(4-methoxypent-3-enyl)thiophene
CID 163190308
methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate
CID 103230468
N-[4-[2-(thiophen-3-ylmethylamino)ethyl]phenyl]acetamide
CID 56825547
methyl (E)-4-[(2-methoxy-3-pyridinyl)methylamino]-2-methylbut-2-enoate
CID 103230086
methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
CID 114253179
methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate
CID 106036866
tert-butyl N-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]carbamate
CID 107239520
2-methyl-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 59609658
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 60776937

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate (CID 103250546) is methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate is COC(=O)/C(C)=C/CNCc1ccsc1.
What is the InChIKey of methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate?
The InChIKey is JNPBPSAIEXDAEL-YCRREMRBSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-9(11(13)14-2)3-5-12-7-10-4-6-15-8-10/h3-4,6,8,12H,5,7H2,1-2H3/b9-3+.
What are the key properties of methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate?
methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate has a molecular weight of 225.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-(thiophen-3-ylmethylamino)but-2-enoate is sourced from PubChem (CID 103250546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).