2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile

C12H5N3OS2 — CID 10659727

IUPAC2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc2sc(C(C#N)=C(C#N)C#N)cc2s1
InChIInChI=1S/C12H5N3OS2/c1-16-12-3-11-10(18-12)2-9(17-11)8(6-15)7(4-13)5-14/h2-3H,1H3
InChIKeyADBBLRUZAQLVJO-UHFFFAOYSA-N
MW271.33 g/mol
LogP3.30
Rot. Bonds2

About 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile

2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 10659727) has the molecular formula C12H5N3OS2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile
PubChem CID10659727
Molecular FormulaC12H5N3OS2
Molecular Weight271.33 g/mol
Exact Mass270.99
IUPAC Name2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile
SMILESCOc1cc2sc(C(C#N)=C(C#N)C#N)cc2s1
InChIInChI=1S/C12H5N3OS2/c1-16-12-3-11-10(18-12)2-9(17-11)8(6-15)7(4-13)5-14/h2-3H,1H3
InChIKeyADBBLRUZAQLVJO-UHFFFAOYSA-N
XLogP3.30
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile (CID 10659727) is 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile is COc1cc2sc(C(C#N)=C(C#N)C#N)cc2s1.
What is the InChIKey of 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is ADBBLRUZAQLVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N3OS2/c1-16-12-3-11-10(18-12)2-9(17-11)8(6-15)7(4-13)5-14/h2-3H,1H3.
What are the key properties of 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile?
2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 271.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxythieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 10659727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).