3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione

C20H13F2NO3S — CID 53302831

IUPAC3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCC1(c2ccccc2)C(=O)Nc2scc(-c3ccc(F)c(F)c3O)c2C1=O
InChIInChI=1S/C20H13F2NO3S/c1-20(10-5-3-2-4-6-10)17(25)14-12(9-27-18(14)23-19(20)26)11-7-8-13(21)15(22)16(11)24/h2-9,24H,1H3,(H,23,26)
InChIKeyHACGCBWPENHVMO-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.49
Rot. Bonds2

About 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione

3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302831) has the molecular formula C20H13F2NO3S and a molecular weight of 385.39 g/mol. Its IUPAC name is 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302831
Molecular FormulaC20H13F2NO3S
Molecular Weight385.39 g/mol
Exact Mass385.06
IUPAC Name3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCC1(c2ccccc2)C(=O)Nc2scc(-c3ccc(F)c(F)c3O)c2C1=O
InChIInChI=1S/C20H13F2NO3S/c1-20(10-5-3-2-4-6-10)17(25)14-12(9-27-18(14)23-19(20)26)11-7-8-13(21)15(22)16(11)24/h2-9,24H,1H3,(H,23,26)
InChIKeyHACGCBWPENHVMO-UHFFFAOYSA-N
XLogP4.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302831) is 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is CC1(c2ccccc2)C(=O)Nc2scc(-c3ccc(F)c(F)c3O)c2C1=O.
What is the InChIKey of 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is HACGCBWPENHVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NO3S/c1-20(10-5-3-2-4-6-10)17(25)14-12(9-27-18(14)23-19(20)26)11-7-8-13(21)15(22)16(11)24/h2-9,24H,1H3,(H,23,26).
What are the key properties of 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 385.39 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-2-hydroxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).