6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

C28H26N2O6S — CID 134230968

About 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde

6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 134230968) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
• PubChem CID: 134230968
• Molecular Formula: C28H26N2O6S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.15
• IUPAC Name: 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde
• SMILES: COc1nc(OCc2cccc(-c3csc(COc4ccc(C=O)c(OC)n4)c3C)c2C)ccc1C=O
• InChI: InChI=1S/C28H26N2O6S/c1-17-21(14-35-25-10-8-19(12-31)27(29-25)33-3)6-5-7-22(17)23-16-37-24(18(23)2)15-36-26-11-9-20(13-32)28(30-26)34-4/h5-13,16H,14-15H2,1-4H3
• InChIKey: OHGMQDYJKSUAKD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 96.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The IUPAC name of 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde (CID 134230968) is 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde.

What is the SMILES notation for 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The canonical SMILES for 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is COc1nc(OCc2cccc(-c3csc(COc4ccc(C=O)c(OC)n4)c3C)c2C)ccc1C=O.

What is the InChIKey of 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

The InChIKey is OHGMQDYJKSUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-17-21(14-35-25-10-8-19(12-31)27(29-25)33-3)6-5-7-22(17)23-16-37-24(18(23)2)15-36-26-11-9-20(13-32)28(30-26)34-4/h5-13,16H,14-15H2,1-4H3.

What are the key properties of 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde?

6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 518.59 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[5-[(5-formyl-6-methoxy-2-pyridinyl)oxymethyl]-4-methylthiophen-3-yl]-2-methylphenyl]methoxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 134230968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).