2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile

C16H6N6S2 — CID 101238099

IUPAC2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=CC(C2C=CC(=C(C#N)C#N)c3nsnc32)S1
InChIInChI=1S/C16H6N6S2/c17-5-9(6-18)11-1-2-12(16-15(11)21-24-22-16)14-4-3-13(23-14)10(7-19)8-20/h1-4,12,14H
InChIKeyDQAQYZHSSRYRIG-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.97
Rot. Bonds1

About 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile

2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile (PubChem CID 101238099) has the molecular formula C16H6N6S2 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile
PubChem CID101238099
Molecular FormulaC16H6N6S2
Molecular Weight346.40 g/mol
Exact Mass346.01
IUPAC Name2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=CC(C2C=CC(=C(C#N)C#N)c3nsnc32)S1
InChIInChI=1S/C16H6N6S2/c17-5-9(6-18)11-1-2-12(16-15(11)21-24-22-16)14-4-3-13(23-14)10(7-19)8-20/h1-4,12,14H
InChIKeyDQAQYZHSSRYRIG-UHFFFAOYSA-N
XLogP2.97
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile?
The IUPAC name of 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile (CID 101238099) is 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=CC(C2C=CC(=C(C#N)C#N)c3nsnc32)S1.
What is the InChIKey of 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile?
The InChIKey is DQAQYZHSSRYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N6S2/c17-5-9(6-18)11-1-2-12(16-15(11)21-24-22-16)14-4-3-13(23-14)10(7-19)8-20/h1-4,12,14H.
What are the key properties of 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile?
2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile has a molecular weight of 346.40 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile is sourced from PubChem (CID 101238099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).