2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid

C13H20N2O2S — CID 106023950

IUPAC2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCN1CCCC1CNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C13H20N2O2S/c1-15-6-2-3-10(15)8-14-9-12-5-4-11(18-12)7-13(16)17/h4-5,10,14H,2-3,6-9H2,1H3,(H,16,17)
InChIKeyMXMHJOCEVYDDDV-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.56
Rot. Bonds6

About 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 106023950) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID106023950
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCN1CCCC1CNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C13H20N2O2S/c1-15-6-2-3-10(15)8-14-9-12-5-4-11(18-12)7-13(16)17/h4-5,10,14H,2-3,6-9H2,1H3,(H,16,17)
InChIKeyMXMHJOCEVYDDDV-UHFFFAOYSA-N
XLogP1.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894801
2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 107386051
2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82886267
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
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4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzene-1,2,3-triol
CID 113357812
2-methyl-5-[[(1-methylpiperidin-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103244476
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
CID 106324613
N-[(1-methylpyrrolidin-2-yl)methyl]-5-(propylaminomethyl)thiophene-2-sulfonamide
CID 106094791
2-[5-[[(1-propylpiperidin-4-yl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894407
N-[(5-chlorofuran-2-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine;hydrochloride
CID 115593264
2-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 115091039
N-[(5-ethylthiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 114136966

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 106023950) is 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid is CN1CCCC1CNCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is MXMHJOCEVYDDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-15-6-2-3-10(15)8-14-9-12-5-4-11(18-12)7-13(16)17/h4-5,10,14H,2-3,6-9H2,1H3,(H,16,17).
What are the key properties of 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 268.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 106023950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).