3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C16H18N2O2S — CID 76918686

IUPAC3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(CCc1ccncc1)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C16H18N2O2S/c1-18(9-6-13-4-7-17-8-5-13)11-15-10-14(12-21-15)2-3-16(19)20/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,19,20)
InChIKeyOCIRNJWIGHMSBF-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.92
Rot. Bonds7

About 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918686) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918686
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(CCc1ccncc1)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C16H18N2O2S/c1-18(9-6-13-4-7-17-8-5-13)11-15-10-14(12-21-15)2-3-16(19)20/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,19,20)
InChIKeyOCIRNJWIGHMSBF-UHFFFAOYSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.92
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

(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918815
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003
N-methyl-2-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 86815162
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76953578
3-[5-[(3-fluoro-N-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930869

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918686) is 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(CCc1ccncc1)Cc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is OCIRNJWIGHMSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-18(9-6-13-4-7-17-8-5-13)11-15-10-14(12-21-15)2-3-16(19)20/h2-5,7-8,10,12H,6,9,11H2,1H3,(H,19,20).
What are the key properties of 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 302.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl(2-pyridin-4-ylethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).