methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate

C12H18N2O3S — CID 82894116

IUPACmethyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCCNC(C)=O)s1
InChIInChI=1S/C12H18N2O3S/c1-9(15)14-6-5-13-8-11-4-3-10(18-11)7-12(16)17-2/h3-4,13H,5-8H2,1-2H3,(H,14,15)
InChIKeyDNUKHDYUQPXQBW-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.69
Rot. Bonds7

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

methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate (PubChem CID 82894116) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
PubChem CID82894116
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCCNC(C)=O)s1
InChIInChI=1S/C12H18N2O3S/c1-9(15)14-6-5-13-8-11-4-3-10(18-11)7-12(16)17-2/h3-4,13H,5-8H2,1-2H3,(H,14,15)
InChIKeyDNUKHDYUQPXQBW-UHFFFAOYSA-N
XLogP0.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]thiophen-2-yl]acetate
CID 103933670
methyl 2-[5-[(4-methoxybutylamino)methyl]thiophen-2-yl]acetate
CID 82894149
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate
CID 114247942
N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
CID 91663076
methyl 2-[5-[[2-(2-methylpropoxy)ethylamino]methyl]thiophen-2-yl]acetate
CID 115904857
methyl 2-[5-[(3-propoxypropylamino)methyl]thiophen-2-yl]acetate
CID 82942790
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[[2-(furan-2-yl)ethylamino]methyl]thiophen-2-yl]acetate
CID 82894780
methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate
CID 115924398
methyl 2-[5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophen-2-yl]acetate
CID 82894708
methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 104588985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate (CID 82894116) is methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCCNC(C)=O)s1.
What is the InChIKey of methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is DNUKHDYUQPXQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(15)14-6-5-13-8-11-4-3-10(18-11)7-12(16)17-2/h3-4,13H,5-8H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 270.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82894116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).