2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C20H17ClN4O2S — CID 126089667

About 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 126089667) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• PubChem CID: 126089667
• Molecular Formula: C20H17ClN4O2S
• Molecular Weight: 412.90 g/mol
• Exact Mass: 412.08
• IUPAC Name: 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• SMILES: COCc1cc(C)nc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)o2)c1C#N
• InChI: InChI=1S/C20H17ClN4O2S/c1-13-9-14(12-26-2)18(10-22)20(24-13)25-23-11-16-5-8-19(27-16)28-17-6-3-15(21)4-7-17/h3-9,11H,12H2,1-2H3,(H,24,25)/b23-11+
• InChIKey: VDSPNORFHOEICV-FOKLQQMPSA-N
• XLogP: 5.25
• TPSA: 83.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.90
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The IUPAC name of 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 126089667) is 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(N/N=C/c2ccc(Sc3ccc(Cl)cc3)o2)c1C#N.

What is the InChIKey of 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

The InChIKey is VDSPNORFHOEICV-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-13-9-14(12-26-2)18(10-22)20(24-13)25-23-11-16-5-8-19(27-16)28-17-6-3-15(21)4-7-17/h3-9,11H,12H2,1-2H3,(H,24,25)/b23-11+.

What are the key properties of 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?

2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 412.90 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-2-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 126089667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).