tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane

C28H38N2S3Sn — CID 139030378

IUPACtributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(C)c(-c2ccc(-c3sccc3C)c3nsnc23)s1
InChIInChI=1S/C16H11N2S3.3C4H9.Sn/c1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;3*1-3-4-2;/h3-7H,1-2H3;3*1,3-4H2,2H3;
InChIKeyCUPGEPCLHZPQEH-UHFFFAOYSA-N
MW617.54 g/mol
LogP9.82
Rot. Bonds12

About tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane

tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane (PubChem CID 139030378) has the molecular formula C28H38N2S3Sn and a molecular weight of 617.54 g/mol. Its IUPAC name is tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane
PubChem CID139030378
Molecular FormulaC28H38N2S3Sn
Molecular Weight617.54 g/mol
Exact Mass618.12
IUPAC Nametributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(C)c(-c2ccc(-c3sccc3C)c3nsnc23)s1
InChIInChI=1S/C16H11N2S3.3C4H9.Sn/c1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;3*1-3-4-2;/h3-7H,1-2H3;3*1,3-4H2,2H3;
InChIKeyCUPGEPCLHZPQEH-UHFFFAOYSA-N
XLogP9.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane?
The IUPAC name of tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane (CID 139030378) is tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane.
What is the SMILES notation for tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane?
The canonical SMILES for tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1cc(C)c(-c2ccc(-c3sccc3C)c3nsnc23)s1.
What is the InChIKey of tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane?
The InChIKey is CUPGEPCLHZPQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2S3.3C4H9.Sn/c1-9-5-7-19-15(9)11-3-4-12(14-13(11)17-21-18-14)16-10(2)6-8-20-16;3*1-3-4-2;/h3-7H,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane?
tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane has a molecular weight of 617.54 g/mol, XLogP of 9.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[4-methyl-5-[7-(3-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]stannane is sourced from PubChem (CID 139030378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).