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

C13H21NO3S2 — CID 115924398

IUPACmethyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCCC(C)S(C)=O)s1
InChIInChI=1S/C13H21NO3S2/c1-10(19(3)16)6-7-14-9-12-5-4-11(18-12)8-13(15)17-2/h4-5,10,14H,6-9H2,1-3H3
InChIKeyJALAMXNEZPVSJM-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.71
Rot. Bonds8

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

methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate (PubChem CID 115924398) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate
PubChem CID115924398
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCCC(C)S(C)=O)s1
InChIInChI=1S/C13H21NO3S2/c1-10(19(3)16)6-7-14-9-12-5-4-11(18-12)8-13(15)17-2/h4-5,10,14H,6-9H2,1-3H3
InChIKeyJALAMXNEZPVSJM-UHFFFAOYSA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.71
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

5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103264674
methyl 2-[5-[[2-(2-methylpropoxy)ethylamino]methyl]thiophen-2-yl]acetate
CID 115904857
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[(2-acetamidoethylamino)methyl]thiophen-2-yl]acetate
CID 82894116
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
methyl 2-[5-[[[2-(dimethylamino)-4-methylpentyl]amino]methyl]thiophen-2-yl]acetate
CID 82886524
methyl 2-[5-[(3-propoxypropylamino)methyl]thiophen-2-yl]acetate
CID 82942790
methyl 2-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]thiophen-2-yl]acetate
CID 103933670
methyl 2-[5-[(2-piperidin-1-ylpropylamino)methyl]thiophen-2-yl]acetate
CID 82887589
methyl 4-[(3-methylsulfinylbutylamino)methyl]benzoate
CID 115924396

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate (CID 115924398) is methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCCC(C)S(C)=O)s1.
What is the InChIKey of methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate?
The InChIKey is JALAMXNEZPVSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-10(19(3)16)6-7-14-9-12-5-4-11(18-12)8-13(15)17-2/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate has a molecular weight of 303.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3-methylsulfinylbutylamino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 115924398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).