(2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile

C31H28N2O2S — CID 167153897

About (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile

(2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile (PubChem CID 167153897) has the molecular formula C31H28N2O2S and a molecular weight of 492.64 g/mol. Its IUPAC name is (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile.

Molecular Properties

• Compound Name: (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile
• PubChem CID: 167153897
• Molecular Formula: C31H28N2O2S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.19
• IUPAC Name: (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile
• SMILES: CCCn1c2cc(-c3ccc(C=C(C)C)o3)ccc2c2sc(-c3ccc(/C=C/C=C(/C)C#N)o3)cc21
• InChI: InChI=1S/C31H28N2O2S/c1-5-15-33-26-17-22(28-13-11-24(35-28)16-20(2)3)9-12-25(26)31-27(33)18-30(36-31)29-14-10-23(34-29)8-6-7-21(4)19-32/h6-14,16-18H,5,15H2,1-4H3/b8-6+,21-7-
• InChIKey: PJYVYOCUKGRIOA-GOZKHROGSA-N
• XLogP: 9.69
• TPSA: 55.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile?

The IUPAC name of (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile (CID 167153897) is (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile.

What is the SMILES notation for (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile?

The canonical SMILES for (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile is CCCn1c2cc(-c3ccc(C=C(C)C)o3)ccc2c2sc(-c3ccc(/C=C/C=C(/C)C#N)o3)cc21.

What is the InChIKey of (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile?

The InChIKey is PJYVYOCUKGRIOA-GOZKHROGSA-N. The full InChI is InChI=1S/C31H28N2O2S/c1-5-15-33-26-17-22(28-13-11-24(35-28)16-20(2)3)9-12-25(26)31-27(33)18-30(36-31)29-14-10-23(34-29)8-6-7-21(4)19-32/h6-14,16-18H,5,15H2,1-4H3/b8-6+,21-7-.

What are the key properties of (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile?

(2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile has a molecular weight of 492.64 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-2-methyl-5-[5-[6-[5-(2-methylprop-1-enyl)furan-2-yl]-4-propylthieno[3,2-b]indol-2-yl]furan-2-yl]penta-2,4-dienenitrile is sourced from PubChem (CID 167153897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).