(Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile

C28H28N4S2 — CID 144686604

About (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile

(Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile (PubChem CID 144686604) has the molecular formula C28H28N4S2 and a molecular weight of 484.69 g/mol. Its IUPAC name is (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile
• PubChem CID: 144686604
• Molecular Formula: C28H28N4S2
• Molecular Weight: 484.69 g/mol
• Exact Mass: 484.18
• IUPAC Name: (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile
• SMILES: CCCn1c(/C=C(/C)C#N)ccc1-c1cc2sc(-c3ccc(/C=C(/C)C#N)n3CCC)cc2s1
• InChI: InChI=1S/C28H28N4S2/c1-5-11-31-21(13-19(3)17-29)7-9-23(31)25-15-27-28(33-25)16-26(34-27)24-10-8-22(14-20(4)18-30)32(24)12-6-2/h7-10,13-16H,5-6,11-12H2,1-4H3/b19-13-,20-14-
• InChIKey: NLKQABGNQUUQBM-AXPXABNXSA-N
• XLogP: 8.57
• TPSA: 57.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.69
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile (CID 144686604) is (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile is CCCn1c(/C=C(/C)C#N)ccc1-c1cc2sc(-c3ccc(/C=C(/C)C#N)n3CCC)cc2s1.

What is the InChIKey of (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile?

The InChIKey is NLKQABGNQUUQBM-AXPXABNXSA-N. The full InChI is InChI=1S/C28H28N4S2/c1-5-11-31-21(13-19(3)17-29)7-9-23(31)25-15-27-28(33-25)16-26(34-27)24-10-8-22(14-20(4)18-30)32(24)12-6-2/h7-10,13-16H,5-6,11-12H2,1-4H3/b19-13-,20-14-.

What are the key properties of (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile?

(Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile has a molecular weight of 484.69 g/mol, XLogP of 8.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[5-[5-[(Z)-2-cyanoprop-1-enyl]-1-propylpyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-1-propylpyrrol-2-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 144686604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).