2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid

C13H19NO2S — CID 113478646

IUPAC2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCC2CCC2)s1
InChIInChI=1S/C13H19NO2S/c15-13(16)8-11-4-5-12(17-11)9-14-7-6-10-2-1-3-10/h4-5,10,14H,1-3,6-9H2,(H,15,16)
InChIKeyOWFQVNQCBAEKDV-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.65
Rot. Bonds7

About 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 113478646) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID113478646
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCC2CCC2)s1
InChIInChI=1S/C13H19NO2S/c15-13(16)8-11-4-5-12(17-11)9-14-7-6-10-2-1-3-10/h4-5,10,14H,1-3,6-9H2,(H,15,16)
InChIKeyOWFQVNQCBAEKDV-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894882
2-cyclobutyl-N-[(5-methoxythiophen-2-yl)methyl]ethanamine
CID 115702786
2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894801
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894664
2-[5-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82886267
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
CID 106324613
2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 106023950
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid (CID 113478646) is 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCCC2CCC2)s1.
What is the InChIKey of 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is OWFQVNQCBAEKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-13(16)8-11-4-5-12(17-11)9-14-7-6-10-2-1-3-10/h4-5,10,14H,1-3,6-9H2,(H,15,16).
What are the key properties of 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 253.37 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 113478646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).