3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid

C14H18N2O3S — CID 79692653

IUPAC3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)C1CCN(C(=O)c2csc(C=CC(=O)O)c2)C1
InChIInChI=1S/C14H18N2O3S/c1-15(2)11-5-6-16(8-11)14(19)10-7-12(20-9-10)3-4-13(17)18/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQDLPYXWODFVSQD-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692653) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79692653
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)C1CCN(C(=O)c2csc(C=CC(=O)O)c2)C1
InChIInChI=1S/C14H18N2O3S/c1-15(2)11-5-6-16(8-11)14(19)10-7-12(20-9-10)3-4-13(17)18/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQDLPYXWODFVSQD-UHFFFAOYSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.62
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-[4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 115966682
[3-(dimethylamino)pyrrolidin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 78949609
3-[4-(4-ethoxypiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79692636
3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 77109995
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
3-[4-(2-ethylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79684732
3-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100
3-[4-[methyl-(2-methylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690452
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
3-[4-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691935
3-[4-(2,5-dimethylmorpholine-4-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79683847

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid (CID 79692653) is 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid is CN(C)C1CCN(C(=O)c2csc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QDLPYXWODFVSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-15(2)11-5-6-16(8-11)14(19)10-7-12(20-9-10)3-4-13(17)18/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).