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

C34H24N2S7 — CID 164763916

IUPAC4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2cc(C)c(-c3ccc(-c4ccc(-c5ccc(-c6sc(-c7ccc(C)s7)cc6C)s5)c5nsnc45)s3)s2)s1
InChIInChI=1S/C34H24N2S7/c1-17-15-29(25-9-5-19(3)37-25)41-33(17)27-13-11-23(39-27)21-7-8-22(32-31(21)35-43-36-32)24-12-14-28(40-24)34-18(2)16-30(42-34)26-10-6-20(4)38-26/h5-16H,1-4H3
InChIKeyRANHIPKXPGXFGA-UHFFFAOYSA-N
MW685.05 g/mol
LogP13.30
Rot. Bonds6

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

4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 164763916) has the molecular formula C34H24N2S7 and a molecular weight of 685.05 g/mol. Its IUPAC name is 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID164763916
Molecular FormulaC34H24N2S7
Molecular Weight685.05 g/mol
Exact Mass684.00
IUPAC Name4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2cc(C)c(-c3ccc(-c4ccc(-c5ccc(-c6sc(-c7ccc(C)s7)cc6C)s5)c5nsnc45)s3)s2)s1
InChIInChI=1S/C34H24N2S7/c1-17-15-29(25-9-5-19(3)37-25)41-33(17)27-13-11-23(39-27)21-7-8-22(32-31(21)35-43-36-32)24-12-14-28(40-24)34-18(2)16-30(42-34)26-10-6-20(4)38-26/h5-16H,1-4H3
InChIKeyRANHIPKXPGXFGA-UHFFFAOYSA-N
XLogP13.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-[5-(4,5-dimethylthiophen-2-yl)-4-methylthiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 164763910
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 169075394
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
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911
4,7-bis(5-methylthiophen-2-yl)-2,1,3-benzoselenadiazole
CID 140616520
4-[4-chloro-5-[6-[5-[4-[5-(3,7-dichloro-4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-(4-chloro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;4-[5-[3,7-dichloro-6-[5-[7-[5-(3,7-dichloro-4,6,8-trimethylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-dimethylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 160777977
6,15-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 58224324
5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
CID 166512357
4,7-bis(5-pyrimidin-5-ylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 170274895
trimethyl-[4-methyl-5-[4-(3-methyl-5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane
CID 90259231

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 164763916) is 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is Cc1ccc(-c2cc(C)c(-c3ccc(-c4ccc(-c5ccc(-c6sc(-c7ccc(C)s7)cc6C)s5)c5nsnc45)s3)s2)s1.
What is the InChIKey of 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is RANHIPKXPGXFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2S7/c1-17-15-29(25-9-5-19(3)37-25)41-33(17)27-13-11-23(39-27)21-7-8-22(32-31(21)35-43-36-32)24-12-14-28(40-24)34-18(2)16-30(42-34)26-10-6-20(4)38-26/h5-16H,1-4H3.
What are the key properties of 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 685.05 g/mol, XLogP of 13.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 164763916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).