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

C21H25NO2S2 — CID 67925349

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

1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 67925349) has the molecular formula C21H25NO2S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 67925349
• Molecular Formula: C21H25NO2S2
• Molecular Weight: 387.57 g/mol
• Exact Mass: 387.13
• IUPAC Name: 1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: CCc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1sccc1C
• InChI: InChI=1S/C21H25NO2S2/c1-3-16-9-13-26-20(16)18(19-15(2)8-12-25-19)7-5-11-22-10-4-6-17(14-22)21(23)24/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: TVAOWCPEMSJPET-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 67925349) is 1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for 1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The canonical SMILES for 1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is CCc1ccsc1C(=CCCN1CCC=C(C(=O)O)C1)c1sccc1C.

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

The InChIKey is TVAOWCPEMSJPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S2/c1-3-16-9-13-26-20(16)18(19-15(2)8-12-25-19)7-5-11-22-10-4-6-17(14-22)21(23)24/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,24).

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

1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 387.57 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 67925349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).