4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole

C18H16N2S3 — CID 164763910

IUPAC4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCc1cc(-c2sc(-c3ccc(C)c4nsnc34)cc2C)sc1C
InChIInChI=1S/C18H16N2S3/c1-9-5-6-13(17-16(9)19-23-20-17)14-8-11(3)18(22-14)15-7-10(2)12(4)21-15/h5-8H,1-4H3
InChIKeyYMRRDCCWIJMKRZ-UHFFFAOYSA-N
MW356.54 g/mol
LogP6.38
Rot. Bonds2

About 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole

4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 164763910) has the molecular formula C18H16N2S3 and a molecular weight of 356.54 g/mol. Its IUPAC name is 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
PubChem CID164763910
Molecular FormulaC18H16N2S3
Molecular Weight356.54 g/mol
Exact Mass356.05
IUPAC Name4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
SMILESCc1cc(-c2sc(-c3ccc(C)c4nsnc34)cc2C)sc1C
InChIInChI=1S/C18H16N2S3/c1-9-5-6-13(17-16(9)19-23-20-17)14-8-11(3)18(22-14)15-7-10(2)12(4)21-15/h5-8H,1-4H3
InChIKeyYMRRDCCWIJMKRZ-UHFFFAOYSA-N
XLogP6.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164763916
4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 91614717
7-(4,5-dimethylthiophen-2-yl)-4-[5-(10-methoxy-3,3,14,14,17,21-hexamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1,4(8),5,9,11,13(20),15(19),16,21-nonaen-6-yl)-4-methylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 121383807
bis(4,7-bis(4,5-dimethylthiophen-2-yl)-2,1,3-benzothiadiazole);4,7-bis[4-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,7,9,9-tetramethylfluorene)
CID 158529434
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
4,7-dimethyl-2,1,3-benzothiadiazole;ethane
CID 144533548
7-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-[5-[5-fluoro-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-methylthiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-methylthiophen-2-yl]-4-[5-[4,8-bis(4,5-dimethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 159206420
trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane
CID 90259231
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
4-[4-(7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-7-(4-methyl-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole
CID 88855352

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole (CID 164763910) is 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole is Cc1cc(-c2sc(-c3ccc(C)c4nsnc34)cc2C)sc1C.
What is the InChIKey of 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
The InChIKey is YMRRDCCWIJMKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S3/c1-9-5-6-13(17-16(9)19-23-20-17)14-8-11(3)18(22-14)15-7-10(2)12(4)21-15/h5-8H,1-4H3.
What are the key properties of 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole?
4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 356.54 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 164763910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).