4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole

C16H12N2S2Se — CID 140616520

IUPAC4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole
SMILESCc1ccc(-c2ccc(-c3ccc(C)s3)c3n[se]nc23)s1
InChIInChI=1S/C16H12N2S2Se/c1-9-3-7-13(19-9)11-5-6-12(14-8-4-10(2)20-14)16-15(11)17-21-18-16/h3-8H,1-2H3
InChIKeyXOUSMNIAYXFBOW-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.76
Rot. Bonds2

About 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole

4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole (PubChem CID 140616520) has the molecular formula C16H12N2S2Se and a molecular weight of 375.38 g/mol. Its IUPAC name is 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole.

Molecular Properties

Compound Name4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole
PubChem CID140616520
Molecular FormulaC16H12N2S2Se
Molecular Weight375.38 g/mol
Exact Mass375.96
IUPAC Name4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole
SMILESCc1ccc(-c2ccc(-c3ccc(C)s3)c3n[se]nc23)s1
InChIInChI=1S/C16H12N2S2Se/c1-9-3-7-13(19-9)11-5-6-12(14-8-4-10(2)20-14)16-15(11)17-21-18-16/h3-8H,1-2H3
InChIKeyXOUSMNIAYXFBOW-UHFFFAOYSA-N
XLogP4.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,8-bis(5-methylthiophen-2-yl)quinoxaline
CID 58982512
4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 169075394
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
2-methyl-5-[5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]naphthalen-1-yl]thiophen-2-yl]thiophene
CID 102203513
4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164763916
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
2-(5-methylthiophen-2-yl)aniline
CID 13413493
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
3-methyl-4-(5-methylthiophen-2-yl)pyridine
CID 163257476
2-[1,1-dimethyl-5-(5-methylthiophen-2-yl)silol-2-yl]-5-methylthiophene
CID 23391258
N,N-dimethyl-2-(5-methylthiophen-2-yl)aniline
CID 139326802

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole?
The IUPAC name of 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole (CID 140616520) is 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole.
What is the SMILES notation for 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole?
The canonical SMILES for 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole is Cc1ccc(-c2ccc(-c3ccc(C)s3)c3n[se]nc23)s1.
What is the InChIKey of 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole?
The InChIKey is XOUSMNIAYXFBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S2Se/c1-9-3-7-13(19-9)11-5-6-12(14-8-4-10(2)20-14)16-15(11)17-21-18-16/h3-8H,1-2H3.
What are the key properties of 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole?
4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole has a molecular weight of 375.38 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole is sourced from PubChem (CID 140616520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).