4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole

C20H16N4S3 — CID 91614717

IUPAC4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCc1c(-c2ccc(C)c3nsnc23)sc(-c2ccc(C)c3nsnc23)c1C
InChIInChI=1S/C20H16N4S3/c1-9-5-7-13(17-15(9)21-26-23-17)19-11(3)12(4)20(25-19)14-8-6-10(2)16-18(14)24-27-22-16/h5-8H,1-4H3
InChIKeyCNVMHDZEHQLVHX-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.33
Rot. Bonds2

About 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole

4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 91614717) has the molecular formula C20H16N4S3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
PubChem CID91614717
Molecular FormulaC20H16N4S3
Molecular Weight408.58 g/mol
Exact Mass408.05
IUPAC Name4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCc1c(-c2ccc(C)c3nsnc23)sc(-c2ccc(C)c3nsnc23)c1C
InChIInChI=1S/C20H16N4S3/c1-9-5-7-13(17-15(9)21-26-23-17)19-11(3)12(4)20(25-19)14-8-6-10(2)16-18(14)24-27-22-16/h5-8H,1-4H3
InChIKeyCNVMHDZEHQLVHX-UHFFFAOYSA-N
XLogP6.33
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
4,7-dimethyl-2,1,3-benzothiadiazole;ethane
CID 144533548
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 164763910
trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane
CID 90259231
4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
CID 148532013
4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
CID 90335060
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
CID 159485751
7-methyl-4-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 20593658
4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 59141238
6-methyl-4-(7-methyl-2,1,3-benzothiadiazol-4-yl)pyridine-2-carboxylic acid
CID 118636793

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole (CID 91614717) is 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole is Cc1c(-c2ccc(C)c3nsnc23)sc(-c2ccc(C)c3nsnc23)c1C.
What is the InChIKey of 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is CNVMHDZEHQLVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4S3/c1-9-5-7-13(17-15(9)21-26-23-17)19-11(3)12(4)20(25-19)14-8-6-10(2)16-18(14)24-27-22-16/h5-8H,1-4H3.
What are the key properties of 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 408.58 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 91614717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).