4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C30H24N2S5 — CID 59141238

IUPAC4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1csc(/C=C/c2cc(C)c(-c3ccc(-c4sc(/C=C/c5cc(C)cs5)cc4C)c4nsnc34)s2)c1
InChIInChI=1S/C30H24N2S5/c1-17-11-21(33-15-17)5-7-23-13-19(3)29(35-23)25-9-10-26(28-27(25)31-37-32-28)30-20(4)14-24(36-30)8-6-22-12-18(2)16-34-22/h5-16H,1-4H3/b7-5+,8-6+
InChIKeyYDZPALIVRMAYOH-KQQUZDAGSA-N
MW572.87 g/mol
LogP10.85
Rot. Bonds6

About 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 59141238) has the molecular formula C30H24N2S5 and a molecular weight of 572.87 g/mol. Its IUPAC name is 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID59141238
Molecular FormulaC30H24N2S5
Molecular Weight572.87 g/mol
Exact Mass572.05
IUPAC Name4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1csc(/C=C/c2cc(C)c(-c3ccc(-c4sc(/C=C/c5cc(C)cs5)cc4C)c4nsnc34)s2)c1
InChIInChI=1S/C30H24N2S5/c1-17-11-21(33-15-17)5-7-23-13-19(3)29(35-23)25-9-10-26(28-27(25)31-37-32-28)30-20(4)14-24(36-30)8-6-22-12-18(2)16-34-22/h5-16H,1-4H3/b7-5+,8-6+
InChIKeyYDZPALIVRMAYOH-KQQUZDAGSA-N
XLogP10.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.87
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 59141238) is 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is Cc1csc(/C=C/c2cc(C)c(-c3ccc(-c4sc(/C=C/c5cc(C)cs5)cc4C)c4nsnc34)s2)c1.
What is the InChIKey of 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is YDZPALIVRMAYOH-KQQUZDAGSA-N. The full InChI is InChI=1S/C30H24N2S5/c1-17-11-21(33-15-17)5-7-23-13-19(3)29(35-23)25-9-10-26(28-27(25)31-37-32-28)30-20(4)14-24(36-30)8-6-22-12-18(2)16-34-22/h5-16H,1-4H3/b7-5+,8-6+.
What are the key properties of 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 572.87 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[3-methyl-5-[(E)-2-(4-methylthiophen-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59141238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).