1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C20H21NO2S — CID 15355219

IUPAC1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCCN(CC/C=C(/c2ccccc2)c2cccs2)C1
InChIInChI=1S/C20H21NO2S/c22-20(23)17-9-4-12-21(15-17)13-5-10-18(19-11-6-14-24-19)16-7-2-1-3-8-16/h1-3,6-11,14H,4-5,12-13,15H2,(H,22,23)/b18-10-
InChIKeyOTOKXSJYAFUDLF-ZDLGFXPLSA-N
MW339.46 g/mol
LogP4.29
Rot. Bonds6

About 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 15355219) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID15355219
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCCN(CC/C=C(/c2ccccc2)c2cccs2)C1
InChIInChI=1S/C20H21NO2S/c22-20(23)17-9-4-12-21(15-17)13-5-10-18(19-11-6-14-24-19)16-7-2-1-3-8-16/h1-3,6-11,14H,4-5,12-13,15H2,(H,22,23)/b18-10-
InChIKeyOTOKXSJYAFUDLF-ZDLGFXPLSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 15355219) is 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is O=C(O)C1=CCCN(CC/C=C(/c2ccccc2)c2cccs2)C1.
What is the InChIKey of 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is OTOKXSJYAFUDLF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-20(23)17-9-4-12-21(15-17)13-5-10-18(19-11-6-14-24-19)16-7-2-1-3-8-16/h1-3,6-11,14H,4-5,12-13,15H2,(H,22,23)/b18-10-.
What are the key properties of 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 15355219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).