(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

C24H13N5S3 — CID 166042343

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

(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 166042343) has the molecular formula C24H13N5S3 and a molecular weight of 467.60 g/mol. Its IUPAC name is (Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 166042343
• Molecular Formula: C24H13N5S3
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.03
• IUPAC Name: (Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc(-c4ccc(/C=C(\C#N)[N+]#[C-])s4)cc3n2CC)s1
• InChI: InChI=1S/C24H13N5S3/c1-4-29-19(21-7-5-17(30-21)9-15(13-25)27-2)11-23-20(29)12-24(32-23)22-8-6-18(31-22)10-16(14-26)28-3/h5-12H,4H2,1H3/b15-9-,16-10+
• InChIKey: QMKQPIOSZFRTHX-CKOAPEAFSA-N
• XLogP: 7.75
• TPSA: 61.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	7.75
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-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 166042343) is (Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3sc(-c4ccc(/C=C(\C#N)[N+]#[C-])s4)cc3n2CC)s1.

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

The InChIKey is QMKQPIOSZFRTHX-CKOAPEAFSA-N. The full InChI is InChI=1S/C24H13N5S3/c1-4-29-19(21-7-5-17(30-21)9-15(13-25)27-2)11-23-20(29)12-24(32-23)22-8-6-18(31-22)10-16(14-26)28-3/h5-12H,4H2,1H3/b15-9-,16-10+.

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

(Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 467.60 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[2-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-4-ethylthieno[3,2-b]pyrrol-5-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 166042343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).