4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

C19H18N2O3S3 — CID 118150181

IUPAC4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCOCCOCCOc1ccc(-c2ccc(-c3cccs3)c3nsnc23)s1
InChIInChI=1S/C19H18N2O3S3/c1-22-8-9-23-10-11-24-17-7-6-16(26-17)14-5-4-13(15-3-2-12-25-15)18-19(14)21-27-20-18/h2-7,12H,8-11H2,1H3
InChIKeyJJQNYLIQJMEVHE-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.19
Rot. Bonds9

About 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 118150181) has the molecular formula C19H18N2O3S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID118150181
Molecular FormulaC19H18N2O3S3
Molecular Weight418.57 g/mol
Exact Mass418.05
IUPAC Name4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCOCCOCCOc1ccc(-c2ccc(-c3cccs3)c3nsnc23)s1
InChIInChI=1S/C19H18N2O3S3/c1-22-8-9-23-10-11-24-17-7-6-16(26-17)14-5-4-13(15-3-2-12-25-15)18-19(14)21-27-20-18/h2-7,12H,8-11H2,1H3
InChIKeyJJQNYLIQJMEVHE-UHFFFAOYSA-N
XLogP5.19
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-octoxyphenyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118465093
4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole
CID 166983283
7-thiophen-2-yl-4-[5-(4H-triazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 126559670
4-(4-methylthiophen-2-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 91056962
5-[4-(5-methoxythiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophene-2-carbaldehyde
CID 122502656
3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[5-[3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-5-[5-[3-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-thiophen-2-ylthiophene
CID 101001303
2,3-dimethyl-5,8-bis(5-thiophen-2-ylthiophen-2-yl)quinoxaline
CID 101404191
2-fluoro-5,8-dithiophen-2-ylquinoxaline
CID 141307629
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
N,N-diphenyl-4-(7-phenyl-2,1,3-benzothiadiazol-4-yl)aniline;N,N-diphenyl-4-(4-thiophen-2-yl-2,1,3-benzothiadiazol-7-yl)aniline
CID 158787180
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
7,8-didecoxy-1,4-bis(5-thiophen-2-ylthiophen-2-yl)phenazine
CID 102340610

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 118150181) is 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is COCCOCCOc1ccc(-c2ccc(-c3cccs3)c3nsnc23)s1.
What is the InChIKey of 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is JJQNYLIQJMEVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S3/c1-22-8-9-23-10-11-24-17-7-6-16(26-17)14-5-4-13(15-3-2-12-25-15)18-19(14)21-27-20-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 418.57 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 118150181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).