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

C18H12N4S3 — CID 129180998

IUPAC7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2ccc(-c3ccc(C)c4nsnc34)s2)c2nsnc12
InChIInChI=1S/C18H12N4S3/c1-9-3-5-11(17-15(9)19-24-21-17)13-7-8-14(23-13)12-6-4-10(2)16-18(12)22-25-20-16/h3-8H,1-2H3
InChIKeyKUNWYISISOTOEL-UHFFFAOYSA-N
MW380.52 g/mol
LogP5.71
Rot. Bonds2

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

7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 129180998) has the molecular formula C18H12N4S3 and a molecular weight of 380.52 g/mol. Its IUPAC name is 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID129180998
Molecular FormulaC18H12N4S3
Molecular Weight380.52 g/mol
Exact Mass380.02
IUPAC Name7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2ccc(-c3ccc(C)c4nsnc34)s2)c2nsnc12
InChIInChI=1S/C18H12N4S3/c1-9-3-5-11(17-15(9)19-24-21-17)13-7-8-14(23-13)12-6-4-10(2)16-18(12)22-25-20-16/h3-8H,1-2H3
InChIKeyKUNWYISISOTOEL-UHFFFAOYSA-N
XLogP5.71
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 129180998) is 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is Cc1ccc(-c2ccc(-c3ccc(C)c4nsnc34)s2)c2nsnc12.
What is the InChIKey of 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is KUNWYISISOTOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4S3/c1-9-3-5-11(17-15(9)19-24-21-17)13-7-8-14(23-13)12-6-4-10(2)16-18(12)22-25-20-16/h3-8H,1-2H3.
What are the key properties of 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 380.52 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 129180998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).