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

C20H22ClNO2S — CID 45260082

IUPAC1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CC/C=C(/c2ccccc2)c2cccs2)C1
InChIInChI=1S/C20H21NO2S.ClH/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);1H/b18-10-;
InChIKeyXSTISGKJQRFKJU-LFYAFSDUSA-N
MW375.92 g/mol
LogP4.71
Rot. Bonds6

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

1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45260082) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45260082
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CC/C=C(/c2ccccc2)c2cccs2)C1
InChIInChI=1S/C20H21NO2S.ClH/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);1H/b18-10-;
InChIKeyXSTISGKJQRFKJU-LFYAFSDUSA-N
XLogP4.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.92
LogP ≤ 54.71
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;hydrochloride?
The IUPAC name of 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45260082) is 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XSTISGKJQRFKJU-LFYAFSDUSA-N. The full InChI is InChI=1S/C20H21NO2S.ClH/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);1H/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;hydrochloride?
1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 375.92 g/mol, XLogP of 4.71, 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;hydrochloride is sourced from PubChem (CID 45260082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).