1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone

C17H17BrFNO3S — CID 11200802

IUPAC1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone
SMILESCC(=O)C1=C(C)NC2=C(C1c1ccc(F)c(Br)c1)S(=O)(=O)CCC2
InChIInChI=1S/C17H17BrFNO3S/c1-9-15(10(2)21)16(11-5-6-13(19)12(18)8-11)17-14(20-9)4-3-7-24(17,22)23/h5-6,8,16,20H,3-4,7H2,1-2H3
InChIKeyXQVQGJQQRYPHAS-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.56
Rot. Bonds2

About 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone

1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone (PubChem CID 11200802) has the molecular formula C17H17BrFNO3S and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone.

Molecular Properties

Compound Name1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone
PubChem CID11200802
Molecular FormulaC17H17BrFNO3S
Molecular Weight414.30 g/mol
Exact Mass413.01
IUPAC Name1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone
SMILESCC(=O)C1=C(C)NC2=C(C1c1ccc(F)c(Br)c1)S(=O)(=O)CCC2
InChIInChI=1S/C17H17BrFNO3S/c1-9-15(10(2)21)16(11-5-6-13(19)12(18)8-11)17-14(20-9)4-3-7-24(17,22)23/h5-6,8,16,20H,3-4,7H2,1-2H3
InChIKeyXQVQGJQQRYPHAS-UHFFFAOYSA-N
XLogP3.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone?
The IUPAC name of 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone (CID 11200802) is 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone.
What is the SMILES notation for 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone?
The canonical SMILES for 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone is CC(=O)C1=C(C)NC2=C(C1c1ccc(F)c(Br)c1)S(=O)(=O)CCC2.
What is the InChIKey of 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone?
The InChIKey is XQVQGJQQRYPHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO3S/c1-9-15(10(2)21)16(11-5-6-13(19)12(18)8-11)17-14(20-9)4-3-7-24(17,22)23/h5-6,8,16,20H,3-4,7H2,1-2H3.
What are the key properties of 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone?
1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone has a molecular weight of 414.30 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(3-bromo-4-fluorophenyl)-6-methyl-1,1-dioxo-3,4,5,8-tetrahydro-2H-thiopyrano[3,2-b]pyridin-7-yl]ethanone is sourced from PubChem (CID 11200802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).