methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate

C15H16BrNO2S — CID 82894798

IUPACmethyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCc2ccccc2Br)s1
InChIInChI=1S/C15H16BrNO2S/c1-19-15(18)8-12-6-7-13(20-12)10-17-9-11-4-2-3-5-14(11)16/h2-7,17H,8-10H2,1H3
InChIKeyOPVUNNFLXOJIRK-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.52
Rot. Bonds6

About methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate (PubChem CID 82894798) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate
PubChem CID82894798
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Namemethyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCc2ccccc2Br)s1
InChIInChI=1S/C15H16BrNO2S/c1-19-15(18)8-12-6-7-13(20-12)10-17-9-11-4-2-3-5-14(11)16/h2-7,17H,8-10H2,1H3
InChIKeyOPVUNNFLXOJIRK-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 104588985
methyl 2-[5-[[(2-hydroxy-2-phenylethyl)amino]methyl]thiophen-2-yl]acetate
CID 82886709
methyl 2-[5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophen-2-yl]acetate
CID 82894708
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
methyl 2-[5-[(1,2-oxazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 114185987
methyl 2-[5-[[(3-ethylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82895050
methyl 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 103923999
methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
CID 106004345
methyl 2-[5-[(4-methoxybutylamino)methyl]thiophen-2-yl]acetate
CID 82894149
methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 82893938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate (CID 82894798) is methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCc2ccccc2Br)s1.
What is the InChIKey of methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate?
The InChIKey is OPVUNNFLXOJIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-19-15(18)8-12-6-7-13(20-12)10-17-9-11-4-2-3-5-14(11)16/h2-7,17H,8-10H2,1H3.
What are the key properties of methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate has a molecular weight of 354.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82894798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).