2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane

C21H26N2S2Si — CID 102290161

IUPAC2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
SMILESCCCCCCc1ccc(-c2ccc(C#C[Si](C)(C)C)c3nsnc23)s1
InChIInChI=1S/C21H26N2S2Si/c1-5-6-7-8-9-17-11-13-19(24-17)18-12-10-16(14-15-26(2,3)4)20-21(18)23-25-22-20/h10-13H,5-9H2,1-4H3
InChIKeyAYMWGNHQYYWGCV-UHFFFAOYSA-N
MW398.67 g/mol
LogP6.77
Rot. Bonds6

About 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane

2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane (PubChem CID 102290161) has the molecular formula C21H26N2S2Si and a molecular weight of 398.67 g/mol. Its IUPAC name is 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
PubChem CID102290161
Molecular FormulaC21H26N2S2Si
Molecular Weight398.67 g/mol
Exact Mass398.13
IUPAC Name2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
SMILESCCCCCCc1ccc(-c2ccc(C#C[Si](C)(C)C)c3nsnc23)s1
InChIInChI=1S/C21H26N2S2Si/c1-5-6-7-8-9-17-11-13-19(24-17)18-12-10-16(14-15-26(2,3)4)20-21(18)23-25-22-20/h10-13H,5-9H2,1-4H3
InChIKeyAYMWGNHQYYWGCV-UHFFFAOYSA-N
XLogP6.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102360094
5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 90175800
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
CID 90074433
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
7-[5-[5-(5-butylthiophen-2-yl)-1-methylpyrrol-2-yl]thiophen-2-yl]-4-[5-[1-methyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 163721558
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 169075394
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67811805
7-bromo-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67817048

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane (CID 102290161) is 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane is CCCCCCc1ccc(-c2ccc(C#C[Si](C)(C)C)c3nsnc23)s1.
What is the InChIKey of 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane?
The InChIKey is AYMWGNHQYYWGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S2Si/c1-5-6-7-8-9-17-11-13-19(24-17)18-12-10-16(14-15-26(2,3)4)20-21(18)23-25-22-20/h10-13H,5-9H2,1-4H3.
What are the key properties of 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane?
2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane has a molecular weight of 398.67 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 102290161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).