2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione

C20H12ClF2NO2S — CID 67297633

IUPAC2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCC1(c2cccc(F)c2)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3)c2C1=O
InChIInChI=1S/C20H12ClF2NO2S/c1-20(11-3-2-4-13(23)9-11)16(25)15-14(10-5-7-12(22)8-6-10)17(21)27-18(15)24-19(20)26/h2-9H,1H3,(H,24,26)
InChIKeyTUZFRUPXGGEPHX-UHFFFAOYSA-N
MW403.84 g/mol
LogP5.44
Rot. Bonds2

About 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione

2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 67297633) has the molecular formula C20H12ClF2NO2S and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID67297633
Molecular FormulaC20H12ClF2NO2S
Molecular Weight403.84 g/mol
Exact Mass403.02
IUPAC Name2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCC1(c2cccc(F)c2)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3)c2C1=O
InChIInChI=1S/C20H12ClF2NO2S/c1-20(11-3-2-4-13(23)9-11)16(25)15-14(10-5-7-12(22)8-6-10)17(21)27-18(15)24-19(20)26/h2-9H,1H3,(H,24,26)
InChIKeyTUZFRUPXGGEPHX-UHFFFAOYSA-N
XLogP5.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.84
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 67297633) is 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is CC1(c2cccc(F)c2)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3)c2C1=O.
What is the InChIKey of 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is TUZFRUPXGGEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2NO2S/c1-20(11-3-2-4-13(23)9-11)16(25)15-14(10-5-7-12(22)8-6-10)17(21)27-18(15)24-19(20)26/h2-9H,1H3,(H,24,26).
What are the key properties of 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 403.84 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 67297633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).