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

C21H22FNO2S — CID 70359924

IUPAC1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C21H22FNO2S/c1-15-10-13-26-20(15)18(17-7-2-3-9-19(17)22)8-5-12-23-11-4-6-16(14-23)21(24)25/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,24,25)
InChIKeyQCNSMVNWJZSPII-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.73
Rot. Bonds6

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

1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 70359924) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID70359924
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1F
InChIInChI=1S/C21H22FNO2S/c1-15-10-13-26-20(15)18(17-7-2-3-9-19(17)22)8-5-12-23-11-4-6-16(14-23)21(24)25/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,24,25)
InChIKeyQCNSMVNWJZSPII-UHFFFAOYSA-N
XLogP4.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 70359924) is 1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1F.
What is the InChIKey of 1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is QCNSMVNWJZSPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-15-10-13-26-20(15)18(17-7-2-3-9-19(17)22)8-5-12-23-11-4-6-16(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-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 70359924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).