2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile

C33H28N4O3S — CID 158905125

About 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile

2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (PubChem CID 158905125) has the molecular formula C33H28N4O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
• PubChem CID: 158905125
• Molecular Formula: C33H28N4O3S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.19
• IUPAC Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3)s2)C(C)(c2ccccc2)OC1=C(C#N)C#N
• InChI: InChI=1S/C33H28N4O3S/c1-33(26-6-4-3-5-7-26)30(31(36-2)32(40-33)25(22-34)23-35)17-16-29-15-14-28(41-29)13-10-24-8-11-27(12-9-24)37(18-20-38)19-21-39/h3-17,38-39H,18-21H2,1H3/b13-10+,17-16+
• InChIKey: JFYHKPCHIPQUQD-VTRAWOOYSA-N
• XLogP: 6.14
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile (CID 158905125) is 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3)s2)C(C)(c2ccccc2)OC1=C(C#N)C#N.

What is the InChIKey of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

The InChIKey is JFYHKPCHIPQUQD-VTRAWOOYSA-N. The full InChI is InChI=1S/C33H28N4O3S/c1-33(26-6-4-3-5-7-26)30(31(36-2)32(40-33)25(22-34)23-35)17-16-29-15-14-28(41-29)13-10-24-8-11-27(12-9-24)37(18-20-38)19-21-39/h3-17,38-39H,18-21H2,1H3/b13-10+,17-16+.

What are the key properties of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile has a molecular weight of 560.68 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 158905125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).