(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile

C28H20N4S4 — CID 169051753

About (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 169051753) has the molecular formula C28H20N4S4 and a molecular weight of 540.76 g/mol. Its IUPAC name is (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 169051753
• Molecular Formula: C28H20N4S4
• Molecular Weight: 540.76 g/mol
• Exact Mass: 540.06
• IUPAC Name: (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc(C(C)C)c(/C=C(\C#N)[N+]#[C-])s4)cc3s2)cc1C(C)C
• InChI: InChI=1S/C28H20N4S4/c1-15(2)19-9-23(33-21(19)7-17(13-29)31-5)25-11-27-28(35-25)12-26(36-27)24-10-20(16(3)4)22(34-24)8-18(14-30)32-6/h7-12,15-16H,1-4H3/b17-7-,18-8+
• InChIKey: DHDALMDOJBKZBM-ZZDPWUPLSA-N
• XLogP: 10.23
• TPSA: 56.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.76
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 169051753) is (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3sc(-c4cc(C(C)C)c(/C=C(\C#N)[N+]#[C-])s4)cc3s2)cc1C(C)C.

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

The InChIKey is DHDALMDOJBKZBM-ZZDPWUPLSA-N. The full InChI is InChI=1S/C28H20N4S4/c1-15(2)19-9-23(33-21(19)7-17(13-29)31-5)25-11-27-28(35-25)12-26(36-27)24-10-20(16(3)4)22(34-24)8-18(14-30)32-6/h7-12,15-16H,1-4H3/b17-7-,18-8+.

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

(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 540.76 g/mol, XLogP of 10.23, 6 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-[(E)-2-cyano-2-isocyanoethenyl]-4-propan-2-ylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-propan-2-ylthiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 169051753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).