3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid

C15H20N2O3S — CID 77109995

IUPAC3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)C1CCCN(C(=O)c2ccc(C=CC(=O)O)s2)C1
InChIInChI=1S/C15H20N2O3S/c1-16(2)11-4-3-9-17(10-11)15(20)13-7-5-12(21-13)6-8-14(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyXWPJGVAEUIDKDE-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.01
Rot. Bonds4

About 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77109995) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77109995
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(C)C1CCCN(C(=O)c2ccc(C=CC(=O)O)s2)C1
InChIInChI=1S/C15H20N2O3S/c1-16(2)11-4-3-9-17(10-11)15(20)13-7-5-12(21-13)6-8-14(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyXWPJGVAEUIDKDE-UHFFFAOYSA-N
XLogP2.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.01
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-(pyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 94231025
(E)-3-[5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 112628119
3-[5-(4,4-dimethylpiperidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 76981043
3-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 79692653
3-[5-[cyclobutylmethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950834
(E)-3-[5-[2-(hydroxymethyl)morpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 81219453
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917975
(E)-3-[5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]thiophen-2-yl]prop-2-enoic acid
CID 102935373
(2,3-dihydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 114344485
[3-(dimethylamino)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 141277119
(E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 82748166
3-[5-[[cyclopropyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917795

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid (CID 77109995) is 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid is CN(C)C1CCCN(C(=O)c2ccc(C=CC(=O)O)s2)C1.
What is the InChIKey of 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XWPJGVAEUIDKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-16(2)11-4-3-9-17(10-11)15(20)13-7-5-12(21-13)6-8-14(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(dimethylamino)piperidine-1-carbonyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77109995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).