methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate

C12H16ClNO2S — CID 106036866

IUPACmethyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNCCc1ccc(Cl)s1
InChIInChI=1S/C12H16ClNO2S/c1-9(12(15)16-2)5-7-14-8-6-10-3-4-11(13)17-10/h3-5,14H,6-8H2,1-2H3/b9-5+
InChIKeyVVSLMFQIMRNQPF-WEVVVXLNSA-N
MW273.79 g/mol
LogP2.65
Rot. Bonds6

About methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate

methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate (PubChem CID 106036866) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate
PubChem CID106036866
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Namemethyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNCCc1ccc(Cl)s1
InChIInChI=1S/C12H16ClNO2S/c1-9(12(15)16-2)5-7-14-8-6-10-3-4-11(13)17-10/h3-5,14H,6-8H2,1-2H3/b9-5+
InChIKeyVVSLMFQIMRNQPF-WEVVVXLNSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.65
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 3-[(5-chlorothiophen-2-yl)methylamino]propanoate
CID 43088313
methyl 6-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]hexanoate
CID 43431760
Methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]propanoate
CID 43439202
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methylbut-2-enamide
CID 51082909
Methyl 3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]propanoate
CID 60709540
Methyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methylpropanoate
CID 61469509
Ethyl 3-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methylpropanoate
CID 61717747
Ethyl 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]prop-2-enoate
CID 64114422
Methyl 3-[(5-chlorothiophen-2-yl)methylamino]-2-methylpropanoate
CID 64302779
Ethyl 3-[(5-chlorothiophen-2-yl)methylamino]-2-methylpropanoate
CID 64303387
Methyl 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbut-2-enoate
CID 77076087
Methyl 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-ethylbut-2-enoate
CID 77101425

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate (CID 106036866) is methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNCCc1ccc(Cl)s1.
What is the InChIKey of methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate?
The InChIKey is VVSLMFQIMRNQPF-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-9(12(15)16-2)5-7-14-8-6-10-3-4-11(13)17-10/h3-5,14H,6-8H2,1-2H3/b9-5+.
What are the key properties of methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate?
methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate has a molecular weight of 273.79 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 106036866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).