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

C21H23NO2S — CID 67701413

IUPAC1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C21H23NO2S/c1-16-11-14-25-20(16)19(17-7-3-2-4-8-17)10-6-13-22-12-5-9-18(15-22)21(23)24/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,23,24)
InChIKeyMZJKKCQTMDMPEP-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.60
Rot. Bonds6

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

1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 67701413) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID67701413
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C21H23NO2S/c1-16-11-14-25-20(16)19(17-7-3-2-4-8-17)10-6-13-22-12-5-9-18(15-22)21(23)24/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,23,24)
InChIKeyMZJKKCQTMDMPEP-UHFFFAOYSA-N
XLogP4.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 67701413) is 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1.
What is the InChIKey of 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is MZJKKCQTMDMPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-16-11-14-25-20(16)19(17-7-3-2-4-8-17)10-6-13-22-12-5-9-18(15-22)21(23)24/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,23,24).
What are the key properties of 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 353.49 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 67701413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).