methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate

C12H14N2O2S2 — CID 82893938

IUPACmethyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCc2cscn2)s1
InChIInChI=1S/C12H14N2O2S2/c1-16-12(15)4-10-2-3-11(18-10)6-13-5-9-7-17-8-14-9/h2-3,7-8,13H,4-6H2,1H3
InChIKeyZQQTUQPPHFTGSA-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.21
Rot. Bonds6

About methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate (PubChem CID 82893938) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate
PubChem CID82893938
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Namemethyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCc2cscn2)s1
InChIInChI=1S/C12H14N2O2S2/c1-16-12(15)4-10-2-3-11(18-10)6-13-5-9-7-17-8-14-9/h2-3,7-8,13H,4-6H2,1H3
InChIKeyZQQTUQPPHFTGSA-UHFFFAOYSA-N
XLogP2.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 104588985
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 102673112
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-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894798
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675768
methyl 2-[5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophen-2-yl]acetate
CID 82894708
methyl 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 103923999
methyl 2-[5-[(4-methoxybutylamino)methyl]thiophen-2-yl]acetate
CID 82894149

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate (CID 82893938) is methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCc2cscn2)s1.
What is the InChIKey of methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is ZQQTUQPPHFTGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-16-12(15)4-10-2-3-11(18-10)6-13-5-9-7-17-8-14-9/h2-3,7-8,13H,4-6H2,1H3.
What are the key properties of methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 282.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82893938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).