[2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone

C21H13BrF3NOS — CID 91473764

IUPAC[2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)c2c(Br)sc3c2C=CCN3c2c(F)cccc2F)ccc1F
InChIInChI=1S/C21H13BrF3NOS/c1-11-10-12(7-8-14(11)23)19(27)17-13-4-3-9-26(21(13)28-20(17)22)18-15(24)5-2-6-16(18)25/h2-8,10H,9H2,1H3
InChIKeyIKCXPPHKFNKOAH-UHFFFAOYSA-N
MW464.31 g/mol
LogP6.63
Rot. Bonds3

About [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone

[2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone (PubChem CID 91473764) has the molecular formula C21H13BrF3NOS and a molecular weight of 464.31 g/mol. Its IUPAC name is [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone
PubChem CID91473764
Molecular FormulaC21H13BrF3NOS
Molecular Weight464.31 g/mol
Exact Mass462.99
IUPAC Name[2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)c2c(Br)sc3c2C=CCN3c2c(F)cccc2F)ccc1F
InChIInChI=1S/C21H13BrF3NOS/c1-11-10-12(7-8-14(11)23)19(27)17-13-4-3-9-26(21(13)28-20(17)22)18-15(24)5-2-6-16(18)25/h2-8,10H,9H2,1H3
InChIKeyIKCXPPHKFNKOAH-UHFFFAOYSA-N
XLogP6.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.31
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone (CID 91473764) is [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)c2c(Br)sc3c2C=CCN3c2c(F)cccc2F)ccc1F.
What is the InChIKey of [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is IKCXPPHKFNKOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF3NOS/c1-11-10-12(7-8-14(11)23)19(27)17-13-4-3-9-26(21(13)28-20(17)22)18-15(24)5-2-6-16(18)25/h2-8,10H,9H2,1H3.
What are the key properties of [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone?
[2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 464.31 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 91473764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).