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

C19H10ClF2NO3S — CID 53302399

IUPAC2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESO=C1Nc2sc(Cl)c(-c3cc(F)ccc3O)c2C(=O)C1(F)c1ccccc1
InChIInChI=1S/C19H10ClF2NO3S/c20-16-13(11-8-10(21)6-7-12(11)24)14-15(25)19(22,9-4-2-1-3-5-9)18(26)23-17(14)27-16/h1-8,24H,(H,23,26)
InChIKeyMQQSNBGRBLAGFE-UHFFFAOYSA-N
MW405.81 g/mol
LogP4.91
Rot. Bonds2

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

2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302399) has the molecular formula C19H10ClF2NO3S and a molecular weight of 405.81 g/mol. Its IUPAC name is 2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302399
Molecular FormulaC19H10ClF2NO3S
Molecular Weight405.81 g/mol
Exact Mass405.00
IUPAC Name2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESO=C1Nc2sc(Cl)c(-c3cc(F)ccc3O)c2C(=O)C1(F)c1ccccc1
InChIInChI=1S/C19H10ClF2NO3S/c20-16-13(11-8-10(21)6-7-12(11)24)14-15(25)19(22,9-4-2-1-3-5-9)18(26)23-17(14)27-16/h1-8,24H,(H,23,26)
InChIKeyMQQSNBGRBLAGFE-UHFFFAOYSA-N
XLogP4.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 54.91
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-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302399) is 2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is O=C1Nc2sc(Cl)c(-c3cc(F)ccc3O)c2C(=O)C1(F)c1ccccc1.
What is the InChIKey of 2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is MQQSNBGRBLAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF2NO3S/c20-16-13(11-8-10(21)6-7-12(11)24)14-15(25)19(22,9-4-2-1-3-5-9)18(26)23-17(14)27-16/h1-8,24H,(H,23,26).
What are the key properties of 2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-5-fluoro-3-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 405.81 g/mol, XLogP of 4.91, 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-(5-fluoro-2-hydroxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).