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

C21H15ClFNO2S — CID 53304106

IUPAC2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1cccc(-c2c(Cl)sc3c2C(=O)C(C)(c2ccc(F)cc2)C(=O)N3)c1
InChIInChI=1S/C21H15ClFNO2S/c1-11-4-3-5-12(10-11)15-16-17(25)21(2,13-6-8-14(23)9-7-13)20(26)24-19(16)27-18(15)22/h3-10H,1-2H3,(H,24,26)
InChIKeyKBIOBIVEEMLDAO-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.61
Rot. Bonds2

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

2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53304106) has the molecular formula C21H15ClFNO2S and a molecular weight of 399.87 g/mol. Its IUPAC name is 2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53304106
Molecular FormulaC21H15ClFNO2S
Molecular Weight399.87 g/mol
Exact Mass399.05
IUPAC Name2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1cccc(-c2c(Cl)sc3c2C(=O)C(C)(c2ccc(F)cc2)C(=O)N3)c1
InChIInChI=1S/C21H15ClFNO2S/c1-11-4-3-5-12(10-11)15-16-17(25)21(2,13-6-8-14(23)9-7-13)20(26)24-19(16)27-18(15)22/h3-10H,1-2H3,(H,24,26)
InChIKeyKBIOBIVEEMLDAO-UHFFFAOYSA-N
XLogP5.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53304106) is 2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is Cc1cccc(-c2c(Cl)sc3c2C(=O)C(C)(c2ccc(F)cc2)C(=O)N3)c1.
What is the InChIKey of 2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is KBIOBIVEEMLDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO2S/c1-11-4-3-5-12(10-11)15-16-17(25)21(2,13-6-8-14(23)9-7-13)20(26)24-19(16)27-18(15)22/h3-10H,1-2H3,(H,24,26).
What are the key properties of 2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 399.87 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53304106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).