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

C28H18N2S4 — CID 59646207

IUPAC4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCc1ccc2c(c1)sc1cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)ccc12
InChIInChI=1S/C28H18N2S4/c1-15-3-6-18-19-7-5-17(14-26(19)33-25(18)13-15)22-11-12-24(32-22)21-9-8-20(23-10-4-16(2)31-23)27-28(21)30-34-29-27/h3-14H,1-2H3
InChIKeyGGXLHVYIXJYDQV-UHFFFAOYSA-N
MW510.73 g/mol
LogP9.80
Rot. Bonds3

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

4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 59646207) has the molecular formula C28H18N2S4 and a molecular weight of 510.73 g/mol. Its IUPAC name is 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID59646207
Molecular FormulaC28H18N2S4
Molecular Weight510.73 g/mol
Exact Mass510.04
IUPAC Name4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCc1ccc2c(c1)sc1cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)ccc12
InChIInChI=1S/C28H18N2S4/c1-15-3-6-18-19-7-5-17(14-26(19)33-25(18)13-15)22-11-12-24(32-22)21-9-8-20(23-10-4-16(2)31-23)27-28(21)30-34-29-27/h3-14H,1-2H3
InChIKeyGGXLHVYIXJYDQV-UHFFFAOYSA-N
XLogP9.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,7-Di(thiophen-2-yl)benzo(c)(1,2,5)thiadiazole
CID 396294
2,1,3-Benzothiadiazole, 4,7-bis(5-(trimethylstannyl)-2-thienyl)-
CID 58153009
5,6-Difluoro-4,7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole
CID 90317169
5-Fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102196442
(6-Fluoro-4-(5'-hexyl-(2,2'-bithiophen)-5-yl)benzo[c](1,2,5)thiadiazole)
CID 129855579
4-[5-(2,1,3-Benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101790026
4,7-Bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole
CID 101404190
7,7'-(3,3'-Dihexyl-[2,2'-bithiophene]-5,5'-diyl)bis(6-fluoro-4-(5-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole)
CID 154586035
4,7-bis[(E)-2-(4-butylthiophen-2-yl)ethenyl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 168339897
4-(1-Benzothiophen-2-yl)-2,1,3-benzothiadiazole
CID 134969499
4,7-Bis(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 22951925
4,7-Bis(4-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole
CID 23657485

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 59646207) is 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is Cc1ccc2c(c1)sc1cc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nsnc45)s3)ccc12.
What is the InChIKey of 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is GGXLHVYIXJYDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2S4/c1-15-3-6-18-19-7-5-17(14-26(19)33-25(18)13-15)22-11-12-24(32-22)21-9-8-20(23-10-4-16(2)31-23)27-28(21)30-34-29-27/h3-14H,1-2H3.
What are the key properties of 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 510.73 g/mol, XLogP of 9.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-methyldibenzothiophen-3-yl)thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 59646207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).