5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde

C16H10N2O2S3 — CID 122502656

IUPAC5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc(-c2ccc(-c3ccc(C=O)s3)c3nsnc23)s1
InChIInChI=1S/C16H10N2O2S3/c1-20-14-7-6-13(22-14)11-4-3-10(15-16(11)18-23-17-15)12-5-2-9(8-19)21-12/h2-8H,1H3
InChIKeyZOAPWVCOPGRYKY-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.97
Rot. Bonds4

About 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde

5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde (PubChem CID 122502656) has the molecular formula C16H10N2O2S3 and a molecular weight of 358.47 g/mol. Its IUPAC name is 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde
PubChem CID122502656
Molecular FormulaC16H10N2O2S3
Molecular Weight358.47 g/mol
Exact Mass357.99
IUPAC Name5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde
SMILESCOc1ccc(-c2ccc(-c3ccc(C=O)s3)c3nsnc23)s1
InChIInChI=1S/C16H10N2O2S3/c1-20-14-7-6-13(22-14)11-4-3-10(15-16(11)18-23-17-15)12-5-2-9(8-19)21-12/h2-8H,1H3
InChIKeyZOAPWVCOPGRYKY-UHFFFAOYSA-N
XLogP4.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[7-(5-methoxythiophen-2-yl)-1,5-naphthyridin-3-yl]thiophene-2-carbaldehyde
CID 122502665
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
5-[2,4,5-tris(5-formylthiophen-2-yl)phenyl]thiophene-2-carbaldehyde
CID 170901047
4-bromo-5-fluoro-7-[5-(5-methoxythiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;5-[5-[5-fluoro-4-[5-[4-[5-[5-fluoro-7-[5-(5-methoxythiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophene-2-carbaldehyde;trihexyl-[4-trihexylsilyloxy-2,5-bis(5-trimethylstannylthiophen-2-yl)phenoxy]silane
CID 162130751
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)thiophene-2-carbaldehyde
CID 65475120
5-[5-[5-(5-methoxythiophen-2-yl)-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophene-2-carbaldehyde
CID 102449086
5-[2-[4-[2-(5-methoxythiophen-2-yl)ethynyl]phenyl]ethynyl]thiophene-2-carbaldehyde
CID 102202503
5-(2-aminophenyl)thiophene-2-carbaldehyde
CID 83395095
4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118150181
5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde
CID 107622632
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde (CID 122502656) is 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde is COc1ccc(-c2ccc(-c3ccc(C=O)s3)c3nsnc23)s1.
What is the InChIKey of 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde?
The InChIKey is ZOAPWVCOPGRYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S3/c1-20-14-7-6-13(22-14)11-4-3-10(15-16(11)18-23-17-15)12-5-2-9(8-19)21-12/h2-8H,1H3.
What are the key properties of 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde?
5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde has a molecular weight of 358.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 122502656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).