CAS 960289-03-6|2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridin-7-one|2-bromo-4H,5H,6H-thieno[2,3-c]pyridin-7-one|2-Bromo-7-oxo-4,5,6,7-tetrahydrothieno[2,3-c]pyridine|2-Bromo-5,6-dihydrothieno[2,3-c]pyrid...

General Information

Structure

Molecular Formula

C₇H₆BrNOS

Molecular Mass

232.09764

Exact Mass

230.93534682

Charge

InChI

InChI=1S/C7H6BrNOS/c8-5-3-4-1-2-9-7(10)6(4)11-5/h3H,1-2H2,(H,9,10)

InChIKey

WCHRPSHIMRQFRS-UHFFFAOYSA-N

Canonic Smiles

Brc1cc2c(s1)C(=O)NCC2

Isomeric Smiles

N1CCc2c(C1=O)sc(c2)Br

Calculated Properties

JChem

Acid pKa

13.365836

H Acceptors

H Donor

LogD (pH = 5.5)

1.9350806

LogD (pH = 7.4)

1.9350803

Log P

1.9350806

Molar Refractivity

47.0153

Polarizability

17.857708

Polar Surface Area

29.1

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridin-7-one

IUPAC Traditional name

2-bromo-4H,5H,6H-thieno[2,3-c]pyridin-7-one

Synonyms

2-Bromo-7-oxo-4,5,6,7-tetrahydrothieno[2,3-c]pyridine2-Bromo-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:78155