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

C21H15ClFNO4S — CID 53302942

IUPAC2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccc(C2(C)C(=O)Nc3sc(Cl)c(-c4ccc(F)cc4O)c3C2=O)cc1
InChIInChI=1S/C21H15ClFNO4S/c1-21(10-3-6-12(28-2)7-4-10)17(26)16-15(13-8-5-11(23)9-14(13)25)18(22)29-19(16)24-20(21)27/h3-9,25H,1-2H3,(H,24,27)
InChIKeyVFCOIWVDPDGOQO-UHFFFAOYSA-N
MW431.87 g/mol
LogP5.01
Rot. Bonds3

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

2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302942) has the molecular formula C21H15ClFNO4S and a molecular weight of 431.87 g/mol. Its IUPAC name is 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302942
Molecular FormulaC21H15ClFNO4S
Molecular Weight431.87 g/mol
Exact Mass431.04
IUPAC Name2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccc(C2(C)C(=O)Nc3sc(Cl)c(-c4ccc(F)cc4O)c3C2=O)cc1
InChIInChI=1S/C21H15ClFNO4S/c1-21(10-3-6-12(28-2)7-4-10)17(26)16-15(13-8-5-11(23)9-14(13)25)18(22)29-19(16)24-20(21)27/h3-9,25H,1-2H3,(H,24,27)
InChIKeyVFCOIWVDPDGOQO-UHFFFAOYSA-N
XLogP5.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302942) is 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is COc1ccc(C2(C)C(=O)Nc3sc(Cl)c(-c4ccc(F)cc4O)c3C2=O)cc1.
What is the InChIKey of 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is VFCOIWVDPDGOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4S/c1-21(10-3-6-12(28-2)7-4-10)17(26)16-15(13-8-5-11(23)9-14(13)25)18(22)29-19(16)24-20(21)27/h3-9,25H,1-2H3,(H,24,27).
What are the key properties of 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 431.87 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-fluoro-2-hydroxyphenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).