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

C40H25Cl2F3N2O7S2 — CID 67297570

IUPAC2-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
SMILESCOc1ccccc1-c1c(Cl)sc2c1C(=O)C(F)(c1ccccc1)C(=O)N2.COc1ccccc1C1(F)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3O)c2C1=O
InChIInChI=1S/C20H12ClF2NO4S.C20H13ClFNO3S/c1-28-13-5-3-2-4-11(13)20(23)16(26)15-14(10-7-6-9(22)8-12(10)25)17(21)29-18(15)24-19(20)27;1-26-13-10-6-5-9-12(13)14-15-16(24)20(22,11-7-3-2-4-8-11)19(25)23-18(15)27-17(14)21/h2-8,25H,1H3,(H,24,27);2-10H,1H3,(H,23,25)
InChIKeyGTXCWFKIIPSBOI-UHFFFAOYSA-N
MW837.68 g/mol
LogP10.00
Rot. Bonds6

About 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

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 (PubChem CID 67297570) has the molecular formula C40H25Cl2F3N2O7S2 and a molecular weight of 837.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67297570
Molecular FormulaC40H25Cl2F3N2O7S2
Molecular Weight837.68 g/mol
Exact Mass836.04
IUPAC Name2-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
SMILESCOc1ccccc1-c1c(Cl)sc2c1C(=O)C(F)(c1ccccc1)C(=O)N2.COc1ccccc1C1(F)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3O)c2C1=O
InChIInChI=1S/C20H12ClF2NO4S.C20H13ClFNO3S/c1-28-13-5-3-2-4-11(13)20(23)16(26)15-14(10-7-6-9(22)8-12(10)25)17(21)29-18(15)24-19(20)27;1-26-13-10-6-5-9-12(13)14-15-16(24)20(22,11-7-3-2-4-8-11)19(25)23-18(15)27-17(14)21/h2-8,25H,1H3,(H,24,27);2-10H,1H3,(H,23,25)
InChIKeyGTXCWFKIIPSBOI-UHFFFAOYSA-N
XLogP10.00
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.68
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-c1c(Cl)sc2c1C(=O)C(F)(c1ccccc1)C(=O)N2.COc1ccccc1C1(F)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3O)c2C1=O.
What is the InChIKey of 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?
The InChIKey is GTXCWFKIIPSBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2NO4S.C20H13ClFNO3S/c1-28-13-5-3-2-4-11(13)20(23)16(26)15-14(10-7-6-9(22)8-12(10)25)17(21)29-18(15)24-19(20)27;1-26-13-10-6-5-9-12(13)14-15-16(24)20(22,11-7-3-2-4-8-11)19(25)23-18(15)27-17(14)21/h2-8,25H,1H3,(H,24,27);2-10H,1H3,(H,23,25).
What are the key properties of 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?
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 has a molecular weight of 837.68 g/mol, XLogP of 10.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67297570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).