3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H21NO3S — CID 76951619

IUPAC3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1sccc1C=CC(=O)O)CC1CCOCC1
InChIInChI=1S/C15H21NO3S/c1-16(10-12-4-7-19-8-5-12)11-14-13(6-9-20-14)2-3-15(17)18/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H,17,18)
InChIKeyQHNVOKNTEFRGNT-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.70
Rot. Bonds6

About 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76951619) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76951619
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1sccc1C=CC(=O)O)CC1CCOCC1
InChIInChI=1S/C15H21NO3S/c1-16(10-12-4-7-19-8-5-12)11-14-13(6-9-20-14)2-3-15(17)18/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H,17,18)
InChIKeyQHNVOKNTEFRGNT-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.70
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-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79315416
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086
3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918273
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917680
3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 55226633
3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917933
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918131

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76951619) is 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1sccc1C=CC(=O)O)CC1CCOCC1.
What is the InChIKey of 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is QHNVOKNTEFRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-16(10-12-4-7-19-8-5-12)11-14-13(6-9-20-14)2-3-15(17)18/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H,17,18).
What are the key properties of 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76951619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).