5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

C21H12Cl2FNO4S2 — CID 165028289

IUPAC5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1scc2c1C(=O)N(c1cc(SCc3c(Cl)cccc3Cl)ccc1F)C(=O)C2
InChIInChI=1S/C21H12Cl2FNO4S2/c22-13-2-1-3-14(23)12(13)9-30-11-4-5-15(24)16(7-11)25-17(26)6-10-8-31-19(21(28)29)18(10)20(25)27/h1-5,7-8H,6,9H2,(H,28,29)
InChIKeyMFVZWIRDAKJJOF-UHFFFAOYSA-N
MW496.37 g/mol
LogP5.91
Rot. Bonds5

About 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid

5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (PubChem CID 165028289) has the molecular formula C21H12Cl2FNO4S2 and a molecular weight of 496.37 g/mol. Its IUPAC name is 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
PubChem CID165028289
Molecular FormulaC21H12Cl2FNO4S2
Molecular Weight496.37 g/mol
Exact Mass494.96
IUPAC Name5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid
SMILESO=C(O)c1scc2c1C(=O)N(c1cc(SCc3c(Cl)cccc3Cl)ccc1F)C(=O)C2
InChIInChI=1S/C21H12Cl2FNO4S2/c22-13-2-1-3-14(23)12(13)9-30-11-4-5-15(24)16(7-11)25-17(26)6-10-8-31-19(21(28)29)18(10)20(25)27/h1-5,7-8H,6,9H2,(H,28,29)
InChIKeyMFVZWIRDAKJJOF-UHFFFAOYSA-N
XLogP5.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid (CID 165028289) is 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is O=C(O)c1scc2c1C(=O)N(c1cc(SCc3c(Cl)cccc3Cl)ccc1F)C(=O)C2.
What is the InChIKey of 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
The InChIKey is MFVZWIRDAKJJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FNO4S2/c22-13-2-1-3-14(23)12(13)9-30-11-4-5-15(24)16(7-11)25-17(26)6-10-8-31-19(21(28)29)18(10)20(25)27/h1-5,7-8H,6,9H2,(H,28,29).
What are the key properties of 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid?
5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid has a molecular weight of 496.37 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,6-dichlorophenyl)methylsulfanyl]-2-fluorophenyl]-4,6-dioxo-7H-thieno[3,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 165028289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).