methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate

C13H21NO2S — CID 82894176

IUPACmethyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate
SMILESCCC(CC)NCc1ccc(CC(=O)OC)s1
InChIInChI=1S/C13H21NO2S/c1-4-10(5-2)14-9-12-7-6-11(17-12)8-13(15)16-3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyUAXOQFHPCPZTSR-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.74
Rot. Bonds7

About methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate (PubChem CID 82894176) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate
PubChem CID82894176
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate
SMILESCCC(CC)NCc1ccc(CC(=O)OC)s1
InChIInChI=1S/C13H21NO2S/c1-4-10(5-2)14-9-12-7-6-11(17-12)8-13(15)16-3/h6-7,10,14H,4-5,8-9H2,1-3H3
InChIKeyUAXOQFHPCPZTSR-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-[(1-hydroxypentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 115907658
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 82894730
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[[[(1S)-1-cyclopentylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82888205
2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82895030
methyl 2-[5-[(3-ethylpentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894379
methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate
CID 115907619
methyl 2-[5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82886056
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate
CID 82893986
methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
CID 113352470
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate (CID 82894176) is methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate is CCC(CC)NCc1ccc(CC(=O)OC)s1.
What is the InChIKey of methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is UAXOQFHPCPZTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-10(5-2)14-9-12-7-6-11(17-12)8-13(15)16-3/h6-7,10,14H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 255.38 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82894176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).