ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate

C12H16BrNO2S — CID 78977546

IUPACethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1sccc1Br
InChIInChI=1S/C12H16BrNO2S/c1-3-6-14(9-12(15)16-4-2)8-11-10(13)5-7-17-11/h3,5,7H,1,4,6,8-9H2,2H3
InChIKeyRDOHNAFYNGCIAM-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.06
Rot. Bonds7

About ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate

ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate (PubChem CID 78977546) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate
PubChem CID78977546
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nameethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1sccc1Br
InChIInChI=1S/C12H16BrNO2S/c1-3-6-14(9-12(15)16-4-2)8-11-10(13)5-7-17-11/h3,5,7H,1,4,6,8-9H2,2H3
InChIKeyRDOHNAFYNGCIAM-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate 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-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79276316
ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78942093
ethyl 2-[(4-bromo-2-chlorophenyl)methyl-prop-2-enylamino]acetate
CID 113228495
ethyl 2-[(5-methylfuran-2-yl)methyl-prop-2-enylamino]acetate
CID 115539193
ethyl 2-[(2,5-difluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977833
methyl 3-[[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]methyl]furan-2-carboxylate
CID 78977603
ethyl 2-[prop-2-enyl(1,3-thiazol-4-ylmethyl)amino]acetate
CID 78925765
ethyl 2-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-prop-2-enylamino]acetate
CID 78977684
ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate
CID 79047847
ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 112550232
ethyl 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl-prop-2-enylamino]acetate
CID 78964769
ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
CID 115539172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate (CID 78977546) is ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)Cc1sccc1Br.
What is the InChIKey of ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate?
The InChIKey is RDOHNAFYNGCIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-3-6-14(9-12(15)16-4-2)8-11-10(13)5-7-17-11/h3,5,7H,1,4,6,8-9H2,2H3.
What are the key properties of ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate?
ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate has a molecular weight of 318.24 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate is sourced from PubChem (CID 78977546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).