7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C19H12BrF2NOS — CID 50811594

IUPAC7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1CC(c2cc(Br)ccc2F)c2scc(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C19H12BrF2NOS/c20-11-3-6-16(22)13(7-11)14-8-17(24)23-18-15(9-25-19(14)18)10-1-4-12(21)5-2-10/h1-7,9,14H,8H2,(H,23,24)
InChIKeyPQRBSRYLTRGBJQ-UHFFFAOYSA-N
MW420.28 g/mol
LogP5.93
Rot. Bonds2

About 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 50811594) has the molecular formula C19H12BrF2NOS and a molecular weight of 420.28 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID50811594
Molecular FormulaC19H12BrF2NOS
Molecular Weight420.28 g/mol
Exact Mass418.98
IUPAC Name7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESO=C1CC(c2cc(Br)ccc2F)c2scc(-c3ccc(F)cc3)c2N1
InChIInChI=1S/C19H12BrF2NOS/c20-11-3-6-16(22)13(7-11)14-8-17(24)23-18-15(9-25-19(14)18)10-1-4-12(21)5-2-10/h1-7,9,14H,8H2,(H,23,24)
InChIKeyPQRBSRYLTRGBJQ-UHFFFAOYSA-N
XLogP5.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 50811594) is 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is O=C1CC(c2cc(Br)ccc2F)c2scc(-c3ccc(F)cc3)c2N1.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is PQRBSRYLTRGBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2NOS/c20-11-3-6-16(22)13(7-11)14-8-17(24)23-18-15(9-25-19(14)18)10-1-4-12(21)5-2-10/h1-7,9,14H,8H2,(H,23,24).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 420.28 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 50811594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).