3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione

C23H20FNO3S — CID 53302711

IUPAC3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1c(-c2csc3c2C(=O)C(C)(c2ccc(C)cc2)C(=O)N3)ccc(C)c1F
InChIInChI=1S/C23H20FNO3S/c1-12-5-8-14(9-6-12)23(3)20(26)17-16(11-29-21(17)25-22(23)27)15-10-7-13(2)18(24)19(15)28-4/h5-11H,1-4H3,(H,25,27)
InChIKeyOQAQQTMMDZCCPE-UHFFFAOYSA-N
MW409.48 g/mol
LogP5.27
Rot. Bonds3

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

3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302711) has the molecular formula C23H20FNO3S and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302711
Molecular FormulaC23H20FNO3S
Molecular Weight409.48 g/mol
Exact Mass409.11
IUPAC Name3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1c(-c2csc3c2C(=O)C(C)(c2ccc(C)cc2)C(=O)N3)ccc(C)c1F
InChIInChI=1S/C23H20FNO3S/c1-12-5-8-14(9-6-12)23(3)20(26)17-16(11-29-21(17)25-22(23)27)15-10-7-13(2)18(24)19(15)28-4/h5-11H,1-4H3,(H,25,27)
InChIKeyOQAQQTMMDZCCPE-UHFFFAOYSA-N
XLogP5.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302711) is 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is COc1c(-c2csc3c2C(=O)C(C)(c2ccc(C)cc2)C(=O)N3)ccc(C)c1F.
What is the InChIKey of 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is OQAQQTMMDZCCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3S/c1-12-5-8-14(9-6-12)23(3)20(26)17-16(11-29-21(17)25-22(23)27)15-10-7-13(2)18(24)19(15)28-4/h5-11H,1-4H3,(H,25,27).
What are the key properties of 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 409.48 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxy-4-methylphenyl)-5-methyl-5-(4-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).