5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile

C25H33N5O4S — CID 160775583

About 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile

5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile (PubChem CID 160775583) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
• PubChem CID: 160775583
• Molecular Formula: C25H33N5O4S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.23
• IUPAC Name: 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile
• SMILES: CCCOCCOCCN(CCOCCO)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
• InChI: InChI=1S/C25H33N5O4S/c1-4-10-32-14-15-34-12-8-30(7-11-33-13-9-31)21-5-6-23(19(2)16-21)28-29-25-22(17-26)20(3)24(18-27)35-25/h5-6,16,31H,4,7-15H2,1-3H3/b29-28+
• InChIKey: HZVHYBGQDJXKGZ-ZQHSETAFSA-N
• XLogP: 4.78
• TPSA: 123.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?

The IUPAC name of 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile (CID 160775583) is 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile.

What is the SMILES notation for 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?

The canonical SMILES for 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile is CCCOCCOCCN(CCOCCO)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1.

What is the InChIKey of 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?

The InChIKey is HZVHYBGQDJXKGZ-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-4-10-32-14-15-34-12-8-30(7-11-33-13-9-31)21-5-6-23(19(2)16-21)28-29-25-22(17-26)20(3)24(18-27)35-25/h5-6,16,31H,4,7-15H2,1-3H3/b29-28+.

What are the key properties of 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile?

5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile has a molecular weight of 499.64 g/mol, XLogP of 4.78, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(2-hydroxyethoxy)ethyl-[2-(2-propoxyethoxy)ethyl]amino]-2-methylphenyl]diazenyl]-3-methylthiophene-2,4-dicarbonitrile is sourced from PubChem (CID 160775583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).