(E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile

C32H43N3O2S — CID 144928215

About (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile

(E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile (PubChem CID 144928215) has the molecular formula C32H43N3O2S and a molecular weight of 533.78 g/mol. Its IUPAC name is (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile
• PubChem CID: 144928215
• Molecular Formula: C32H43N3O2S
• Molecular Weight: 533.78 g/mol
• Exact Mass: 533.31
• IUPAC Name: (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile
• SMILES: CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)SNC(C)(C)CCOC(C)(C)C)o3)ccc2c1
• InChI: InChI=1S/C32H43N3O2S/c1-8-17-35(18-9-2)27-13-12-24-20-26(11-10-25(24)21-27)30-15-14-28(37-30)22-29(23-33)38-34-32(6,7)16-19-36-31(3,4)5/h10-15,20-22,34H,8-9,16-19H2,1-7H3/b29-22+
• InChIKey: RECJDEHZQMAERG-QUPMIFSKSA-N
• XLogP: 8.81
• TPSA: 61.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.78
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile?

The IUPAC name of (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile (CID 144928215) is (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile is CCCN(CCC)c1ccc2cc(-c3ccc(/C=C(\C#N)SNC(C)(C)CCOC(C)(C)C)o3)ccc2c1.

What is the InChIKey of (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile?

The InChIKey is RECJDEHZQMAERG-QUPMIFSKSA-N. The full InChI is InChI=1S/C32H43N3O2S/c1-8-17-35(18-9-2)27-13-12-24-20-26(11-10-25(24)21-27)30-15-14-28(37-30)22-29(23-33)38-34-32(6,7)16-19-36-31(3,4)5/h10-15,20-22,34H,8-9,16-19H2,1-7H3/b29-22+.

What are the key properties of (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile?

(E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile has a molecular weight of 533.78 g/mol, XLogP of 8.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-2-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]sulfanylprop-2-enenitrile is sourced from PubChem (CID 144928215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).