ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate

C12H17NO2S — CID 80549540

IUPACethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)Cc1cccs1
InChIInChI=1S/C12H17NO2S/c1-3-15-12(14)7-4-8-13(2)10-11-6-5-9-16-11/h4-7,9H,3,8,10H2,1-2H3/b7-4+
InChIKeyCOODDWWMJXXAPH-QPJJXVBHSA-N
MW239.34 g/mol
LogP2.30
Rot. Bonds6

About ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate

ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate (PubChem CID 80549540) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate
PubChem CID80549540
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)Cc1cccs1
InChIInChI=1S/C12H17NO2S/c1-3-15-12(14)7-4-8-13(2)10-11-6-5-9-16-11/h4-7,9H,3,8,10H2,1-2H3/b7-4+
InChIKeyCOODDWWMJXXAPH-QPJJXVBHSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[(4-bromothiophen-2-yl)methyl-methylamino]but-2-enoate
CID 80549177
ethyl (E)-4-[(3-bromophenyl)methyl-methylamino]but-2-enoate
CID 80549788
ethyl 2-[bis(thiophen-2-ylmethyl)amino]-2-oxoacetate
CID 166273196
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
4-[methyl(thiophen-2-ylmethyl)amino]butan-2-one
CID 60648007
1-amino-3-[methyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 112708944
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
ethyl 2-[propyl(thiophen-2-ylmethyl)amino]acetate
CID 62027701
ethyl N-phenyl-N-(thiophen-2-ylmethyl)carbamate
CID 91149975
ethyl (E)-4-[3-aminopropyl(methyl)amino]but-2-enoate
CID 115319155
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 79652724

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate (CID 80549540) is ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate is CCOC(=O)/C=C/CN(C)Cc1cccs1.
What is the InChIKey of ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate?
The InChIKey is COODDWWMJXXAPH-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-15-12(14)7-4-8-13(2)10-11-6-5-9-16-11/h4-7,9H,3,8,10H2,1-2H3/b7-4+.
What are the key properties of ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate?
ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate has a molecular weight of 239.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[methyl(thiophen-2-ylmethyl)amino]but-2-enoate is sourced from PubChem (CID 80549540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).