ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate

C12H17NO2S — CID 103248328

IUPACethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate
SMILESC=C(CNCc1ccc(C)s1)C(=O)OCC
InChIInChI=1S/C12H17NO2S/c1-4-15-12(14)9(2)7-13-8-11-6-5-10(3)16-11/h5-6,13H,2,4,7-8H2,1,3H3
InChIKeyILAXVAGUAZJNKB-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.27
Rot. Bonds6

About ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate

ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate (PubChem CID 103248328) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate
PubChem CID103248328
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate
SMILESC=C(CNCc1ccc(C)s1)C(=O)OCC
InChIInChI=1S/C12H17NO2S/c1-4-15-12(14)9(2)7-13-8-11-6-5-10(3)16-11/h5-6,13H,2,4,7-8H2,1,3H3
InChIKeyILAXVAGUAZJNKB-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 3842192
ethyl (Z)-2-(ethoxycarbonylcarbamoyl)-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2822009
ethyl (E)-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2797847
Ethyl N-(2-thienylmethyl)-beta-alaninate hydrochloride
CID 75485375
Ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride
CID 126479546
Ethyl 3-[(2-thienylmethyl)amino]propanoate
CID 14896429
ethyl (E)-3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoate
CID 20498728
Methyl 3-[(2-thienylmethyl)amino]propanoate
CID 23369385
Ethyl 3-(5-dimethylaminomethyl-2-thienyl)acrylate
CID 53876544
Tert-butyl 3-[(5-methylsulfanylthiophen-2-yl)methylamino]propanoate
CID 67178739
3-[(5-Ethyl-thiophen-2-ylmethyl)-amino]-propionic acid tert-butyl ester
CID 67181999
Tert-butyl 3-[(5-cyanothiophen-2-yl)methylamino]propanoate
CID 69253900

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate (CID 103248328) is ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate is C=C(CNCc1ccc(C)s1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate?
The InChIKey is ILAXVAGUAZJNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-15-12(14)9(2)7-13-8-11-6-5-10(3)16-11/h5-6,13H,2,4,7-8H2,1,3H3.
What are the key properties of ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate?
ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate has a molecular weight of 239.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5-methylthiophen-2-yl)methylamino]methyl]prop-2-enoate is sourced from PubChem (CID 103248328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).