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

C22H25NO2S — CID 15355216

IUPAC1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1/C(=C/CCN1CCC=C(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C22H25NO2S/c1-16-7-3-4-9-19(16)20(21-17(2)11-14-26-21)10-6-13-23-12-5-8-18(15-23)22(24)25/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3,(H,24,25)/b20-10-
InChIKeyUYXBKGJUMDYSKV-JMIUGGIZSA-N
MW367.51 g/mol
LogP4.90
Rot. Bonds6

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

1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 15355216) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID15355216
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1/C(=C/CCN1CCC=C(C(=O)O)C1)c1sccc1C
InChIInChI=1S/C22H25NO2S/c1-16-7-3-4-9-19(16)20(21-17(2)11-14-26-21)10-6-13-23-12-5-8-18(15-23)22(24)25/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3,(H,24,25)/b20-10-
InChIKeyUYXBKGJUMDYSKV-JMIUGGIZSA-N
XLogP4.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 15355216) is 1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccccc1/C(=C/CCN1CCC=C(C(=O)O)C1)c1sccc1C.
What is the InChIKey of 1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is UYXBKGJUMDYSKV-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-16-7-3-4-9-19(16)20(21-17(2)11-14-26-21)10-6-13-23-12-5-8-18(15-23)22(24)25/h3-4,7-11,14H,5-6,12-13,15H2,1-2H3,(H,24,25)/b20-10-.
What are the key properties of 1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[(Z)-4-(2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 367.51 g/mol, XLogP of 4.90, 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-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 15355216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).