3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C14H19NO3S — CID 76917878

IUPAC3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)s1)CC1CCCO1
InChIInChI=1S/C14H19NO3S/c1-15(9-11-3-2-8-18-11)10-13-5-4-12(19-13)6-7-14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyZPWKSOUEAKDMKT-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.46
Rot. Bonds6

About 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76917878) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76917878
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1ccc(C=CC(=O)O)s1)CC1CCCO1
InChIInChI=1S/C14H19NO3S/c1-15(9-11-3-2-8-18-11)10-13-5-4-12(19-13)6-7-14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyZPWKSOUEAKDMKT-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917921
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79308778
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
3-[5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917723
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-[[methyl-(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917834
(E)-3-[5-[[3-methoxypropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 55142241
(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858254
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
3-[5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76974865
(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 60953299

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76917878) is 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1ccc(C=CC(=O)O)s1)CC1CCCO1.
What is the InChIKey of 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZPWKSOUEAKDMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-15(9-11-3-2-8-18-11)10-13-5-4-12(19-13)6-7-14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76917878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).