3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C15H21NO2S — CID 76936260

IUPAC3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCN(Cc2sccc2C=CC(=O)O)C1C
InChIInChI=1S/C15H21NO2S/c1-11-4-3-8-16(12(11)2)10-14-13(7-9-19-14)5-6-15(17)18/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,18)
InChIKeyZZWQOZHQRLIKFL-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.47
Rot. Bonds4

About 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76936260) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76936260
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCC1CCCN(Cc2sccc2C=CC(=O)O)C1C
InChIInChI=1S/C15H21NO2S/c1-11-4-3-8-16(12(11)2)10-14-13(7-9-19-14)5-6-15(17)18/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,18)
InChIKeyZZWQOZHQRLIKFL-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid with MolForge

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Related Compounds

Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-fluorophenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446145
Ethylamine, 2-(1-piperidino)-2-(2-thenyl)-, maleate
CID 6434759
Piperazine, 1-methyl-4-(3-phenyl-1-(2-thienyl)propyl)-, (Z)-2-butenedioate (1:2)
CID 6445714
Piperazine, 1-methyl-4-(2-(phenylthio)-1-(2-thienyl)ethyl)-, (Z)-2-butenedioate (1:2)
CID 6445715
2-[4-(Dimethylamino)-4-(5-fluorothiophen-2-yl)cyclohexylidene]acetic acid
CID 153983327
(e)-3-(6,7-Dihydro-4h-thieno[3,2-c]pyridin-5-yl)-acrylic acid
CID 129781775
(E)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 61731005
3-[3-Fluoro-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908168
3-[5-Fluoro-2-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908199
3-[2-Fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908200
3-[3-Fluoro-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908230
3-[5-Fluoro-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908262

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76936260) is 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CC1CCCN(Cc2sccc2C=CC(=O)O)C1C.
What is the InChIKey of 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is ZZWQOZHQRLIKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-4-3-8-16(12(11)2)10-14-13(7-9-19-14)5-6-15(17)18/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 279.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76936260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).