(Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

C31H17F3N4S6 — CID 169051820

About (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 169051820) has the molecular formula C31H17F3N4S6 and a molecular weight of 694.90 g/mol. Its IUPAC name is (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 169051820
• Molecular Formula: C31H17F3N4S6
• Molecular Weight: 694.90 g/mol
• Exact Mass: 693.97
• IUPAC Name: (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc(-c4cc5sc(-c6cc(CC(C)C(F)(F)F)c(/C=C(\N)[N+]#[C-])s6)cc5s4)cc3s2)s1
• InChI: InChI=1S/C31H17F3N4S6/c1-15(31(32,33)34)6-16-7-21(40-20(16)13-30(36)38-3)23-10-26-27(42-23)12-29(44-26)28-11-25-24(43-28)9-22(41-25)19-5-4-18(39-19)8-17(14-35)37-2/h4-5,7-13,15H,6,36H2,1H3/b17-8-,30-13+
• InChIKey: NMQWWVJAQCIXKB-OFUKLVKRSA-N
• XLogP: 12.06
• TPSA: 58.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 169051820) is (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc(-c4cc5sc(-c6cc(CC(C)C(F)(F)F)c(/C=C(\N)[N+]#[C-])s6)cc5s4)cc3s2)s1.

What is the InChIKey of (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is NMQWWVJAQCIXKB-OFUKLVKRSA-N. The full InChI is InChI=1S/C31H17F3N4S6/c1-15(31(32,33)34)6-16-7-21(40-20(16)13-30(36)38-3)23-10-26-27(42-23)12-29(44-26)28-11-25-24(43-28)9-22(41-25)19-5-4-18(39-19)8-17(14-35)37-2/h4-5,7-13,15H,6,36H2,1H3/b17-8-,30-13+.

What are the key properties of (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

(Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 694.90 g/mol, XLogP of 12.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[5-[2-[5-[(E)-2-amino-2-isocyanoethenyl]-4-(3,3,3-trifluoro-2-methylpropyl)thiophen-2-yl]thieno[3,2-b]thiophen-5-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 169051820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).