4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C28H20N2S3 — CID 58610797

IUPAC4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4C)s3)c3nsnc23)s1
InChIInChI=1S/C28H20N2S3/c1-17-7-3-5-9-19(17)23-13-15-25(31-23)21-11-12-22(28-27(21)29-33-30-28)26-16-14-24(32-26)20-10-6-4-8-18(20)2/h3-16H,1-2H3
InChIKeyPCRROXKNFVBOFX-UHFFFAOYSA-N
MW480.68 g/mol
LogP9.10
Rot. Bonds4

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

4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 58610797) has the molecular formula C28H20N2S3 and a molecular weight of 480.68 g/mol. Its IUPAC name is 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID58610797
Molecular FormulaC28H20N2S3
Molecular Weight480.68 g/mol
Exact Mass480.08
IUPAC Name4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4C)s3)c3nsnc23)s1
InChIInChI=1S/C28H20N2S3/c1-17-7-3-5-9-19(17)23-13-15-25(31-23)21-11-12-22(28-27(21)29-33-30-28)26-16-14-24(32-26)20-10-6-4-8-18(20)2/h3-16H,1-2H3
InChIKeyPCRROXKNFVBOFX-UHFFFAOYSA-N
XLogP9.10
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 58610797) is 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is Cc1ccccc1-c1ccc(-c2ccc(-c3ccc(-c4ccccc4C)s3)c3nsnc23)s1.
What is the InChIKey of 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is PCRROXKNFVBOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2S3/c1-17-7-3-5-9-19(17)23-13-15-25(31-23)21-11-12-22(28-27(21)29-33-30-28)26-16-14-24(32-26)20-10-6-4-8-18(20)2/h3-16H,1-2H3.
What are the key properties of 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 480.68 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 58610797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).