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

C40H24Cl2F4N2O4S2 — CID 87345010

IUPAC2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCC1(c2cccc(F)c2)C(=O)Nc2sc(Cl)c(-c3ccccc3F)c2C1=O.CC1(c2ccccc2F)C(=O)Nc2sc(Cl)c(-c3ccccc3F)c2C1=O
InChIInChI=1S/2C20H12ClF2NO2S/c1-20(11-7-3-5-9-13(11)23)16(25)15-14(10-6-2-4-8-12(10)22)17(21)27-18(15)24-19(20)26;1-20(10-5-4-6-11(22)9-10)16(25)15-14(12-7-2-3-8-13(12)23)17(21)27-18(15)24-19(20)26/h2*2-9H,1H3,(H,24,26)
InChIKeyJBBQKMVWJIGIMB-UHFFFAOYSA-N
MW807.67 g/mol
LogP10.88
Rot. Bonds4

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

2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 87345010) has the molecular formula C40H24Cl2F4N2O4S2 and a molecular weight of 807.67 g/mol. Its IUPAC name is 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID87345010
Molecular FormulaC40H24Cl2F4N2O4S2
Molecular Weight807.67 g/mol
Exact Mass806.05
IUPAC Name2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCC1(c2cccc(F)c2)C(=O)Nc2sc(Cl)c(-c3ccccc3F)c2C1=O.CC1(c2ccccc2F)C(=O)Nc2sc(Cl)c(-c3ccccc3F)c2C1=O
InChIInChI=1S/2C20H12ClF2NO2S/c1-20(11-7-3-5-9-13(11)23)16(25)15-14(10-6-2-4-8-12(10)22)17(21)27-18(15)24-19(20)26;1-20(10-5-4-6-11(22)9-10)16(25)15-14(12-7-2-3-8-13(12)23)17(21)27-18(15)24-19(20)26/h2*2-9H,1H3,(H,24,26)
InChIKeyJBBQKMVWJIGIMB-UHFFFAOYSA-N
XLogP10.88
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.67
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 71269789
2-chloro-3-(2-fluorophenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53303064
2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67297633
2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302713
2-chloro-3-(2-fluoro-4-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53302710
2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53303327
2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53304006
2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53304106
2-chloro-5-fluoro-3-(4-fluoro-2-hydroxyphenyl)-5-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-5-fluoro-3-(2-methoxyphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67297570
2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67300401
3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile
CID 67297405
2-chloro-3-(3-methoxyphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53303070

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 87345010) is 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is CC1(c2cccc(F)c2)C(=O)Nc2sc(Cl)c(-c3ccccc3F)c2C1=O.CC1(c2ccccc2F)C(=O)Nc2sc(Cl)c(-c3ccccc3F)c2C1=O.
What is the InChIKey of 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is JBBQKMVWJIGIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12ClF2NO2S/c1-20(11-7-3-5-9-13(11)23)16(25)15-14(10-6-2-4-8-12(10)22)17(21)27-18(15)24-19(20)26;1-20(10-5-4-6-11(22)9-10)16(25)15-14(12-7-2-3-8-13(12)23)17(21)27-18(15)24-19(20)26/h2*2-9H,1H3,(H,24,26).
What are the key properties of 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 807.67 g/mol, XLogP of 10.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 87345010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).