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

C21H23Cl2NO2S — CID 45260114

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

1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45260114) has the molecular formula C21H23Cl2NO2S and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
• PubChem CID: 45260114
• Molecular Formula: C21H23Cl2NO2S
• Molecular Weight: 424.39 g/mol
• Exact Mass: 423.08
• IUPAC Name: 1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
• SMILES: Cc1ccsc1/C(=C\CCN1CCC=C(C(=O)O)C1)c1ccc(Cl)cc1.Cl
• InChI: InChI=1S/C21H22ClNO2S.ClH/c1-15-10-13-26-20(15)19(16-6-8-18(22)9-7-16)5-3-12-23-11-2-4-17(14-23)21(24)25;/h4-10,13H,2-3,11-12,14H2,1H3,(H,24,25);1H/b19-5-
• InChIKey: HVMGOSZIWLUNMM-ZYQHVCNLSA-N
• XLogP: 5.67
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.39
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?

The IUPAC name of 1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45260114) is 1-[(Z)-4-(4-chlorophenyl)-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-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[(Z)-4-(4-chlorophenyl)-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)cc1.Cl.

What is the InChIKey of 1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?

The InChIKey is HVMGOSZIWLUNMM-ZYQHVCNLSA-N. The full InChI is InChI=1S/C21H22ClNO2S.ClH/c1-15-10-13-26-20(15)19(16-6-8-18(22)9-7-16)5-3-12-23-11-2-4-17(14-23)21(24)25;/h4-10,13H,2-3,11-12,14H2,1H3,(H,24,25);1H/b19-5-;.

What are the key properties of 1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?

1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 424.39 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-4-(4-chlorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).