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

C21H15ClFNO4S2 — CID 53303327

IUPAC2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCC1(c2cccc(S(C)(=O)=O)c2)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3)c2C1=O
InChIInChI=1S/C21H15ClFNO4S2/c1-21(12-4-3-5-14(10-12)30(2,27)28)17(25)16-15(11-6-8-13(23)9-7-11)18(22)29-19(16)24-20(21)26/h3-10H,1-2H3,(H,24,26)
InChIKeyNFGGKPPQDHOYHD-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.70
Rot. Bonds3

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

2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53303327) has the molecular formula C21H15ClFNO4S2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53303327
Molecular FormulaC21H15ClFNO4S2
Molecular Weight463.94 g/mol
Exact Mass463.01
IUPAC Name2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCC1(c2cccc(S(C)(=O)=O)c2)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3)c2C1=O
InChIInChI=1S/C21H15ClFNO4S2/c1-21(12-4-3-5-14(10-12)30(2,27)28)17(25)16-15(11-6-8-13(23)9-7-11)18(22)29-19(16)24-20(21)26/h3-10H,1-2H3,(H,24,26)
InChIKeyNFGGKPPQDHOYHD-UHFFFAOYSA-N
XLogP4.70
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.70
H-Bond Donors ≤ 51
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-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53303327) is 2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is CC1(c2cccc(S(C)(=O)=O)c2)C(=O)Nc2sc(Cl)c(-c3ccc(F)cc3)c2C1=O.
What is the InChIKey of 2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is NFGGKPPQDHOYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO4S2/c1-21(12-4-3-5-14(10-12)30(2,27)28)17(25)16-15(11-6-8-13(23)9-7-11)18(22)29-19(16)24-20(21)26/h3-10H,1-2H3,(H,24,26).
What are the key properties of 2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 463.94 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53303327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).