1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C21H22Cl3NO2S — CID 45260157

IUPAC1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C\CCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C21H21Cl2NO2S.ClH/c1-14-8-11-27-20(14)18(17-7-6-16(22)12-19(17)23)5-3-10-24-9-2-4-15(13-24)21(25)26;/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,25,26);1H/b18-5-;
InChIKeyVCVJKKQQYKQCQF-CVIBNLPVSA-N
MW458.84 g/mol
LogP6.32
Rot. Bonds6

About 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45260157) has the molecular formula C21H22Cl3NO2S and a molecular weight of 458.84 g/mol. Its IUPAC name is 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45260157
Molecular FormulaC21H22Cl3NO2S
Molecular Weight458.84 g/mol
Exact Mass457.04
IUPAC Name1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCc1ccsc1/C(=C\CCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C21H21Cl2NO2S.ClH/c1-14-8-11-27-20(14)18(17-7-6-16(22)12-19(17)23)5-3-10-24-9-2-4-15(13-24)21(25)26;/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,25,26);1H/b18-5-;
InChIKeyVCVJKKQQYKQCQF-CVIBNLPVSA-N
XLogP6.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260082
1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260114
1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260205
1-[(Z)-4-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45264371
1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 70359924
1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 15355216
1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 15355219
1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44292864
1-[(Z)-4-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44292883
1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44293217
1-[2-[(E)-[(2,4-dichlorophenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 19747903
1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048959

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45260157) is 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cc1ccsc1/C(=C\CCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is VCVJKKQQYKQCQF-CVIBNLPVSA-N. The full InChI is InChI=1S/C21H21Cl2NO2S.ClH/c1-14-8-11-27-20(14)18(17-7-6-16(22)12-19(17)23)5-3-10-24-9-2-4-15(13-24)21(25)26;/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,25,26);1H/b18-5-;.
What are the key properties of 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 458.84 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).