3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H21NO3S — CID 76918796

IUPAC3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN(CCO)C2CCCC2)c1
InChIInChI=1S/C15H21NO3S/c17-8-7-16(13-3-1-2-4-13)10-14-9-12(11-20-14)5-6-15(18)19/h5-6,9,11,13,17H,1-4,7-8,10H2,(H,18,19)
InChIKeyVAKXBAUROIXYKT-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.58
Rot. Bonds7

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

3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918796) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918796
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN(CCO)C2CCCC2)c1
InChIInChI=1S/C15H21NO3S/c17-8-7-16(13-3-1-2-4-13)10-14-9-12(11-20-14)5-6-15(18)19/h5-6,9,11,13,17H,1-4,7-8,10H2,(H,18,19)
InChIKeyVAKXBAUROIXYKT-UHFFFAOYSA-N
XLogP2.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918771
3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919067
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918743
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
(E)-3-[5-[[2-cyclopropylpropanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 83147869
3-[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
(E)-3-[5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 106673651
3-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918763
3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77021799

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918796) is 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN(CCO)C2CCCC2)c1.
What is the InChIKey of 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is VAKXBAUROIXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-8-7-16(13-3-1-2-4-13)10-14-9-12(11-20-14)5-6-15(18)19/h5-6,9,11,13,17H,1-4,7-8,10H2,(H,18,19).
What are the key properties of 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).