7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine

C19H18BrN3S3 — CID 130317966

IUPAC7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine
SMILESCCCCCCc1ncc(-c2ccc(-c3ccc(Br)s3)s2)c2nnsc12
InChIInChI=1S/C19H18BrN3S3/c1-2-3-4-5-6-13-19-18(22-23-26-19)12(11-21-13)14-7-8-15(24-14)16-9-10-17(20)25-16/h7-11H,2-6H2,1H3
InChIKeyOJBIVTQYZYNABW-UHFFFAOYSA-N
MW464.48 g/mol
LogP7.43
Rot. Bonds7

About 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine

7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine (PubChem CID 130317966) has the molecular formula C19H18BrN3S3 and a molecular weight of 464.48 g/mol. Its IUPAC name is 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine
PubChem CID130317966
Molecular FormulaC19H18BrN3S3
Molecular Weight464.48 g/mol
Exact Mass462.98
IUPAC Name7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine
SMILESCCCCCCc1ncc(-c2ccc(-c3ccc(Br)s3)s2)c2nnsc12
InChIInChI=1S/C19H18BrN3S3/c1-2-3-4-5-6-13-19-18(22-23-26-19)12(11-21-13)14-7-8-15(24-14)16-9-10-17(20)25-16/h7-11H,2-6H2,1H3
InChIKeyOJBIVTQYZYNABW-UHFFFAOYSA-N
XLogP7.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,7-Bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 89503785
4,7-Dithiophen-2-yl-[1,2]thiazolo[4,5-c]pyridine
CID 91008808
6-Fluoro-4,7-bis(5-methylthiophen-2-yl)thiadiazolo[5,4-c]pyridine
CID 130317913
3-[5-(5-Bromothiophen-2-yl)-1-phenylpyrazol-3-yl]pyridine
CID 12481869
4-[5-(5-Bromothiophen-2-yl)-1-phenylpyrazol-3-yl]pyridine
CID 12481870
4,7-Bis(5-bromothiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 58129784
4-[2-Bromo-3-(2-ethylhexyl)-2,3-dihydrothiophen-5-yl]-7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 66781149
4-[1-isobutyl-3-(5-bromo-2-thienyl)-1H-pyrazol-4-yl]pyridine
CID 67260951
7-Bromo-4-(5-(5-hexylthiophen-2-yl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67811805
4-(Benzo[b]thiophen-2-yl)-7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67814532
7-Bromo-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67817048
7-Bromo-4-thiophen-3-yl-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67817391

Frequently Asked Questions

What is the IUPAC name of 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine?
The IUPAC name of 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine (CID 130317966) is 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine.
What is the SMILES notation for 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine?
The canonical SMILES for 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine is CCCCCCc1ncc(-c2ccc(-c3ccc(Br)s3)s2)c2nnsc12.
What is the InChIKey of 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine?
The InChIKey is OJBIVTQYZYNABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3S3/c1-2-3-4-5-6-13-19-18(22-23-26-19)12(11-21-13)14-7-8-15(24-14)16-9-10-17(20)25-16/h7-11H,2-6H2,1H3.
What are the key properties of 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine?
7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine has a molecular weight of 464.48 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-4-hexylthiadiazolo[5,4-c]pyridine is sourced from PubChem (CID 130317966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).