7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C14H7BrFN3S3 — CID 123947148

IUPAC7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCc1ccc(-c2ccc(-c3nc(F)c(Br)c4nsnc34)s2)s1
InChIInChI=1S/C14H7BrFN3S3/c1-6-2-3-7(20-6)8-4-5-9(21-8)11-13-12(18-22-19-13)10(15)14(16)17-11/h2-5H,1H3
InChIKeyAMKHVOLCZDQOBU-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.75
Rot. Bonds2

About 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine

7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 123947148) has the molecular formula C14H7BrFN3S3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID123947148
Molecular FormulaC14H7BrFN3S3
Molecular Weight412.33 g/mol
Exact Mass410.90
IUPAC Name7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCc1ccc(-c2ccc(-c3nc(F)c(Br)c4nsnc34)s2)s1
InChIInChI=1S/C14H7BrFN3S3/c1-6-2-3-7(20-6)8-4-5-9(21-8)11-13-12(18-22-19-13)10(15)14(16)17-11/h2-5H,1H3
InChIKeyAMKHVOLCZDQOBU-UHFFFAOYSA-N
XLogP5.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 123947148) is 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is Cc1ccc(-c2ccc(-c3nc(F)c(Br)c4nsnc34)s2)s1.
What is the InChIKey of 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is AMKHVOLCZDQOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFN3S3/c1-6-2-3-7(20-6)8-4-5-9(21-8)11-13-12(18-22-19-13)10(15)14(16)17-11/h2-5H,1H3.
What are the key properties of 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 412.33 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-fluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 123947148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).