methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate

C12H19NO4S — CID 82894896

IUPACmethyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC(C)(O)CO)s1
InChIInChI=1S/C12H19NO4S/c1-12(16,8-14)7-13-6-10-4-3-9(18-10)5-11(15)17-2/h3-4,13-14,16H,5-8H2,1-2H3
InChIKeyTZMUXJSVJPAQSB-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.30
Rot. Bonds7

About methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate (PubChem CID 82894896) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate
PubChem CID82894896
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namemethyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC(C)(O)CO)s1
InChIInChI=1S/C12H19NO4S/c1-12(16,8-14)7-13-6-10-4-3-9(18-10)5-11(15)17-2/h3-4,13-14,16H,5-8H2,1-2H3
InChIKeyTZMUXJSVJPAQSB-UHFFFAOYSA-N
XLogP0.30
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]thiophen-2-yl]acetate
CID 103933670
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
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
2-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetic acid
CID 113450026
methyl 2-[5-[(3-ethylpentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894379
methyl 2-[5-[(4-methoxybutylamino)methyl]thiophen-2-yl]acetate
CID 82894149
methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 104588985
2-methyl-3-[(5-phenylthiophen-2-yl)methylamino]propane-1,2-diol
CID 66170674
methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
CID 113352470
methyl 2-[5-[[(3-hydroxycyclobutyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate (CID 82894896) is methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCC(C)(O)CO)s1.
What is the InChIKey of methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate?
The InChIKey is TZMUXJSVJPAQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-12(16,8-14)7-13-6-10-4-3-9(18-10)5-11(15)17-2/h3-4,13-14,16H,5-8H2,1-2H3.
What are the key properties of methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate has a molecular weight of 273.35 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82894896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).