1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C21H22ClNO2S — CID 70360061

IUPAC1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1C(=CCCN1CCC=C(C(=O)O)C1)c1sccc1Cl
InChIInChI=1S/C21H22ClNO2S/c1-15-6-2-3-8-17(15)18(20-19(22)10-13-26-20)9-5-12-23-11-4-7-16(14-23)21(24)25/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,24,25)
InChIKeyMSNCOOIRGQORQA-UHFFFAOYSA-N
MW387.93 g/mol
LogP5.25
Rot. Bonds6

About 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 70360061) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID70360061
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC Name1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1C(=CCCN1CCC=C(C(=O)O)C1)c1sccc1Cl
InChIInChI=1S/C21H22ClNO2S/c1-15-6-2-3-8-17(15)18(20-19(22)10-13-26-20)9-5-12-23-11-4-7-16(14-23)21(24)25/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,24,25)
InChIKeyMSNCOOIRGQORQA-UHFFFAOYSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.93
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 70360061) is 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccccc1C(=CCCN1CCC=C(C(=O)O)C1)c1sccc1Cl.
What is the InChIKey of 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is MSNCOOIRGQORQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2S/c1-15-6-2-3-8-17(15)18(20-19(22)10-13-26-20)9-5-12-23-11-4-7-16(14-23)21(24)25/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,24,25).
What are the key properties of 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 387.93 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorothiophen-2-yl)-4-(2-methylphenyl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 70360061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).