3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H23NO3S — CID 76918879

IUPAC3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCC(C)N(CCOC)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C15H23NO3S/c1-4-12(2)16(7-8-19-3)10-14-9-13(11-20-14)5-6-15(17)18/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyPKJLZFZELXOOKY-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.09
Rot. Bonds9

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

3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918879) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918879
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCC(C)N(CCOC)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C15H23NO3S/c1-4-12(2)16(7-8-19-3)10-14-9-13(11-20-14)5-6-15(17)18/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyPKJLZFZELXOOKY-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918853
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918880
3-[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
3-[5-[[methyl(2-methylpropylsulfonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77045155
3-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912093
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 103489618
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918879) is 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CCC(C)N(CCOC)Cc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is PKJLZFZELXOOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-12(2)16(7-8-19-3)10-14-9-13(11-20-14)5-6-15(17)18/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 297.42 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).