(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile

C24H13N5O2S — CID 176640732

About (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile

(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 176640732) has the molecular formula C24H13N5O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 176640732
• Molecular Formula: C24H13N5O2S
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.08
• IUPAC Name: (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1cc2oc(-c3ccc(-c4ccc(/C=C(\C#N)[N+]#[C-])o4)n3CC)cc2s1
• InChI: InChI=1S/C24H13N5O2S/c1-4-29-19(21-8-5-17(30-21)9-15(13-25)27-2)6-7-20(29)22-12-24-23(31-22)11-18(32-24)10-16(14-26)28-3/h5-12H,4H2,1H3/b15-9+,16-10-
• InChIKey: ROSJGDGBHHNBCM-TYVLLQCESA-N
• XLogP: 6.81
• TPSA: 87.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	6.81
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 (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile (CID 176640732) is (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc2oc(-c3ccc(-c4ccc(/C=C(\C#N)[N+]#[C-])o4)n3CC)cc2s1.

What is the InChIKey of (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is ROSJGDGBHHNBCM-TYVLLQCESA-N. The full InChI is InChI=1S/C24H13N5O2S/c1-4-29-19(21-8-5-17(30-21)9-15(13-25)27-2)6-7-20(29)22-12-24-23(31-22)11-18(32-24)10-16(14-26)28-3/h5-12H,4H2,1H3/b15-9+,16-10-.

What are the key properties of (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile?

(E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 435.47 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thieno[3,2-b]furan-2-yl]-1-ethylpyrrol-2-yl]furan-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 176640732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).