2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione

C20H12ClF2NO3S — CID 53302394

IUPAC2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1ccc(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1F
InChIInChI=1S/C20H12ClF2NO3S/c1-9-7-8-11(15(25)14(9)22)12-13-16(26)20(23,10-5-3-2-4-6-10)19(27)24-18(13)28-17(12)21/h2-8,25H,1H3,(H,24,27)
InChIKeyAOVRQTMUZYHUSC-UHFFFAOYSA-N
MW419.84 g/mol
LogP5.22
Rot. Bonds2

About 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione

2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302394) has the molecular formula C20H12ClF2NO3S and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302394
Molecular FormulaC20H12ClF2NO3S
Molecular Weight419.84 g/mol
Exact Mass419.02
IUPAC Name2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1ccc(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1F
InChIInChI=1S/C20H12ClF2NO3S/c1-9-7-8-11(15(25)14(9)22)12-13-16(26)20(23,10-5-3-2-4-6-10)19(27)24-18(13)28-17(12)21/h2-8,25H,1H3,(H,24,27)
InChIKeyAOVRQTMUZYHUSC-UHFFFAOYSA-N
XLogP5.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.84
LogP ≤ 55.22
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 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302394) is 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is Cc1ccc(-c2c(Cl)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1F.
What is the InChIKey of 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is AOVRQTMUZYHUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2NO3S/c1-9-7-8-11(15(25)14(9)22)12-13-16(26)20(23,10-5-3-2-4-6-10)19(27)24-18(13)28-17(12)21/h2-8,25H,1H3,(H,24,27).
What are the key properties of 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 419.84 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).