2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid

C12H17NO3S — CID 82894996

IUPAC2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid
SMILESC=COCCCNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C12H17NO3S/c1-2-16-7-3-6-13-9-11-5-4-10(17-11)8-12(14)15/h2,4-5,13H,1,3,6-9H2,(H,14,15)
InChIKeyRGZNIOKOULKUKF-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.02
Rot. Bonds9

About 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82894996) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID82894996
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid
SMILESC=COCCCNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C12H17NO3S/c1-2-16-7-3-6-13-9-11-5-4-10(17-11)8-12(14)15/h2,4-5,13H,1,3,6-9H2,(H,14,15)
InChIKeyRGZNIOKOULKUKF-UHFFFAOYSA-N
XLogP2.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894882
methyl 2-[5-[(4-methoxybutylamino)methyl]thiophen-2-yl]acetate
CID 82894149
2-[(3-ethenoxypropylamino)methyl]phenol
CID 28725894
N-benzyl-3-ethenoxypropan-1-amine
CID 43183138
2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
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
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894031

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid (CID 82894996) is 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid is C=COCCCNCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is RGZNIOKOULKUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-16-7-3-6-13-9-11-5-4-10(17-11)8-12(14)15/h2,4-5,13H,1,3,6-9H2,(H,14,15).
What are the key properties of 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 255.34 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).