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

C14H19NO2S — CID 76918697

IUPAC3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)C1CCCC1
InChIInChI=1S/C14H19NO2S/c1-15(12-4-2-3-5-12)9-13-8-11(10-18-13)6-7-14(16)17/h6-8,10,12H,2-5,9H2,1H3,(H,16,17)
InChIKeyAKANGQJTJSTFBR-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.22
Rot. Bonds5

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

3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918697) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918697
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1cc(C=CC(=O)O)cs1)C1CCCC1
InChIInChI=1S/C14H19NO2S/c1-15(12-4-2-3-5-12)9-13-8-11(10-18-13)6-7-14(16)17/h6-8,10,12H,2-5,9H2,1H3,(H,16,17)
InChIKeyAKANGQJTJSTFBR-UHFFFAOYSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918796
3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918771
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
(E)-3-[5-[[2-cyclopropylpropanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 83147869
3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919067
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918743
3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77021799
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918697) is 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1cc(C=CC(=O)O)cs1)C1CCCC1.
What is the InChIKey of 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is AKANGQJTJSTFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15(12-4-2-3-5-12)9-13-8-11(10-18-13)6-7-14(16)17/h6-8,10,12H,2-5,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 265.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).