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

C13H4BrFIN3S3 — CID 163654946

IUPAC7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESFc1nc(-c2ccc(-c3ccc(I)s3)s2)c2nsnc2c1Br
InChIInChI=1S/C13H4BrFIN3S3/c14-9-11-12(19-22-18-11)10(17-13(9)15)7-2-1-5(20-7)6-3-4-8(16)21-6/h1-4H
InChIKeyIPKCPFBFCZIRBA-UHFFFAOYSA-N
MW524.20 g/mol
LogP6.05
Rot. Bonds2

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

7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 163654946) has the molecular formula C13H4BrFIN3S3 and a molecular weight of 524.20 g/mol. Its IUPAC name is 7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID163654946
Molecular FormulaC13H4BrFIN3S3
Molecular Weight524.20 g/mol
Exact Mass522.78
IUPAC Name7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESFc1nc(-c2ccc(-c3ccc(I)s3)s2)c2nsnc2c1Br
InChIInChI=1S/C13H4BrFIN3S3/c14-9-11-12(19-22-18-11)10(17-13(9)15)7-2-1-5(20-7)6-3-4-8(16)21-6/h1-4H
InChIKeyIPKCPFBFCZIRBA-UHFFFAOYSA-N
XLogP6.05
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.20
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 163654946) is 7-bromo-6-fluoro-4-[5-(5-iodothiophen-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-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is Fc1nc(-c2ccc(-c3ccc(I)s3)s2)c2nsnc2c1Br.
What is the InChIKey of 7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is IPKCPFBFCZIRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrFIN3S3/c14-9-11-12(19-22-18-11)10(17-13(9)15)7-2-1-5(20-7)6-3-4-8(16)21-6/h1-4H.
What are the key properties of 7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
7-bromo-6-fluoro-4-[5-(5-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 524.20 g/mol, XLogP of 6.05, 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-iodothiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 163654946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).