3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid

C16H24N2O2S — CID 79308778

IUPAC3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN1CCCC1CN(C)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C16H24N2O2S/c1-3-18-10-4-5-13(18)11-17(2)12-15-7-6-14(21-15)8-9-16(19)20/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20)
InChIKeyBQUGHFYGCSRSED-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.76
Rot. Bonds7

About 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79308778) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79308778
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN1CCCC1CN(C)Cc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C16H24N2O2S/c1-3-18-10-4-5-13(18)11-17(2)12-15-7-6-14(21-15)8-9-16(19)20/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20)
InChIKeyBQUGHFYGCSRSED-UHFFFAOYSA-N
XLogP2.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.76
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

5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 79319599
3-[5-[[methyl(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917878
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 79315415
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 79315064
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid
CID 79319788
3-[5-[[methyl-(4-methylcyclohexyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917834
3-[5-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917693
3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 79311848
4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 79319274

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 79308778) is 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid is CCN1CCCC1CN(C)Cc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BQUGHFYGCSRSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-18-10-4-5-13(18)11-17(2)12-15-7-6-14(21-15)8-9-16(19)20/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79308778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).