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

C40H24Cl4F2N2O6S2 — CID 161220744

IUPAC2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1c(F)ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c1O.Cc1ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c(O)c1F
InChIInChI=1S/2C20H12Cl2FNO3S/c1-9-12(23)8-7-11(15(9)25)13-14-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(14)28-17(13)21;1-9-7-8-11(15(25)14(9)23)12-13-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(13)28-17(12)21/h2*2-8,25H,1H3,(H,24,27)
InChIKeyUXLUGDXUWWPMPT-UHFFFAOYSA-N
MW872.58 g/mol
LogP10.98
Rot. Bonds4

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

2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 161220744) has the molecular formula C40H24Cl4F2N2O6S2 and a molecular weight of 872.58 g/mol. Its IUPAC name is 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID161220744
Molecular FormulaC40H24Cl4F2N2O6S2
Molecular Weight872.58 g/mol
Exact Mass869.98
IUPAC Name2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1c(F)ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c1O.Cc1ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c(O)c1F
InChIInChI=1S/2C20H12Cl2FNO3S/c1-9-12(23)8-7-11(15(9)25)13-14-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(14)28-17(13)21;1-9-7-8-11(15(25)14(9)23)12-13-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(13)28-17(12)21/h2*2-8,25H,1H3,(H,24,27)
InChIKeyUXLUGDXUWWPMPT-UHFFFAOYSA-N
XLogP10.98
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.58
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-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 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 161220744) is 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is Cc1c(F)ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c1O.Cc1ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c(O)c1F.
What is the InChIKey of 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is UXLUGDXUWWPMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12Cl2FNO3S/c1-9-12(23)8-7-11(15(9)25)13-14-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(14)28-17(13)21;1-9-7-8-11(15(25)14(9)23)12-13-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(13)28-17(12)21/h2*2-8,25H,1H3,(H,24,27).
What are the key properties of 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 872.58 g/mol, XLogP of 10.98, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione;2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 161220744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).