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

C21H22Cl3NO2S — CID 45264371

IUPAC1-[(Z)-4-(3,5-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)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C21H21Cl2NO2S.ClH/c1-14-6-9-27-20(14)19(16-10-17(22)12-18(23)11-16)5-3-8-24-7-2-4-15(13-24)21(25)26;/h4-6,9-12H,2-3,7-8,13H2,1H3,(H,25,26);1H/b19-5-;
InChIKeyGDMUJJSLZCDMCL-ZYQHVCNLSA-N
MW458.84 g/mol
LogP6.32
Rot. Bonds6

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

1-[(Z)-4-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45264371) has the molecular formula C21H22Cl3NO2S and a molecular weight of 458.84 g/mol. Its IUPAC name is 1-[(Z)-4-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45264371
Molecular FormulaC21H22Cl3NO2S
Molecular Weight458.84 g/mol
Exact Mass457.04
IUPAC Name1-[(Z)-4-(3,5-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)c1cc(Cl)cc(Cl)c1.Cl
InChIInChI=1S/C21H21Cl2NO2S.ClH/c1-14-6-9-27-20(14)19(16-10-17(22)12-18(23)11-16)5-3-8-24-7-2-4-15(13-24)21(25)26;/h4-6,9-12H,2-3,7-8,13H2,1H3,(H,25,26);1H/b19-5-;
InChIKeyGDMUJJSLZCDMCL-ZYQHVCNLSA-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

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

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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-(2,4-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260157
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260164
1-[(Z)-4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260183
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(3,5-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-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45264371) is 1-[(Z)-4-(3,5-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-(3,5-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-(3,5-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)c1cc(Cl)cc(Cl)c1.Cl.
What is the InChIKey of 1-[(Z)-4-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is GDMUJJSLZCDMCL-ZYQHVCNLSA-N. The full InChI is InChI=1S/C21H21Cl2NO2S.ClH/c1-14-6-9-27-20(14)19(16-10-17(22)12-18(23)11-16)5-3-8-24-7-2-4-15(13-24)21(25)26;/h4-6,9-12H,2-3,7-8,13H2,1H3,(H,25,26);1H/b19-5-;.
What are the key properties of 1-[(Z)-4-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[(Z)-4-(3,5-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-(3,5-dichlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).