methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride

C21H20Cl2N2O3S — CID 67336959

About methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride

methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride (PubChem CID 67336959) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride
• PubChem CID: 67336959
• Molecular Formula: C21H20Cl2N2O3S
• Molecular Weight: 451.38 g/mol
• Exact Mass: 450.06
• IUPAC Name: methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride
• SMILES: COC(=O)c1sccc1-c1ccc(C=C2CCCN=C2c2cccnc2)o1.Cl.Cl
• InChI: InChI=1S/C21H18N2O3S.2ClH/c1-25-21(24)20-17(8-11-27-20)18-7-6-16(26-18)12-14-4-3-10-23-19(14)15-5-2-9-22-13-15;;/h2,5-9,11-13H,3-4,10H2,1H3;2*1H
• InChIKey: PHAXGNBHOXCTKE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 64.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride?

The IUPAC name of methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride (CID 67336959) is methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride.

What is the SMILES notation for methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride?

The canonical SMILES for methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride is COC(=O)c1sccc1-c1ccc(C=C2CCCN=C2c2cccnc2)o1.Cl.Cl.

What is the InChIKey of methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride?

The InChIKey is PHAXGNBHOXCTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S.2ClH/c1-25-21(24)20-17(8-11-27-20)18-7-6-16(26-18)12-14-4-3-10-23-19(14)15-5-2-9-22-13-15;;/h2,5-9,11-13H,3-4,10H2,1H3;2*1H.

What are the key properties of methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride?

methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride has a molecular weight of 451.38 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]furan-2-yl]thiophene-2-carboxylate;dihydrochloride is sourced from PubChem (CID 67336959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).