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

C13H21NO2S2 — CID 114247942

IUPACmethyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate
SMILESCCSCCCNCc1ccc(CC(=O)OC)s1
InChIInChI=1S/C13H21NO2S2/c1-3-17-8-4-7-14-10-12-6-5-11(18-12)9-13(15)16-2/h5-6,14H,3-4,7-10H2,1-2H3
InChIKeyPDSIVMHRSBRERL-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.70
Rot. Bonds9

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

methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate (PubChem CID 114247942) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate
PubChem CID114247942
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate
SMILESCCSCCCNCc1ccc(CC(=O)OC)s1
InChIInChI=1S/C13H21NO2S2/c1-3-17-8-4-7-14-10-12-6-5-11(18-12)9-13(15)16-2/h5-6,14H,3-4,7-10H2,1-2H3
InChIKeyPDSIVMHRSBRERL-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
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-[(4-methoxybutylamino)methyl]thiophen-2-yl]acetate
CID 82894149
methyl 2-[5-[(3-propoxypropylamino)methyl]thiophen-2-yl]acetate
CID 82942790
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
methyl 2-[5-[(3-piperidin-1-ylpropylamino)methyl]thiophen-2-yl]acetate
CID 82886497
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[[2-(2-methylpropoxy)ethylamino]methyl]thiophen-2-yl]acetate
CID 115904857
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-(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-[[(3-ethylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82895050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate (CID 114247942) is methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate is CCSCCCNCc1ccc(CC(=O)OC)s1.
What is the InChIKey of methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is PDSIVMHRSBRERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-3-17-8-4-7-14-10-12-6-5-11(18-12)9-13(15)16-2/h5-6,14H,3-4,7-10H2,1-2H3.
What are the key properties of methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 287.45 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3-ethylsulfanylpropylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 114247942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).