2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine

C20H13F2NO3S2 — CID 24900075

IUPAC2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(F)cc2)cc1F
InChIInChI=1S/C20H13F2NO3S2/c1-26-17-9-8-14(11-16(17)22)28(24,25)20-18(12-4-6-13(21)7-5-12)15-3-2-10-23-19(15)27-20/h2-11H,1H3
InChIKeyPWIRFCJWQIREHG-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.08
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine

2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine (PubChem CID 24900075) has the molecular formula C20H13F2NO3S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine
PubChem CID24900075
Molecular FormulaC20H13F2NO3S2
Molecular Weight417.46 g/mol
Exact Mass417.03
IUPAC Name2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(F)cc2)cc1F
InChIInChI=1S/C20H13F2NO3S2/c1-26-17-9-8-14(11-16(17)22)28(24,25)20-18(12-4-6-13(21)7-5-12)15-3-2-10-23-19(15)27-20/h2-11H,1H3
InChIKeyPWIRFCJWQIREHG-UHFFFAOYSA-N
XLogP5.08
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine (CID 24900075) is 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine is COc1ccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(F)cc2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine?
The InChIKey is PWIRFCJWQIREHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NO3S2/c1-26-17-9-8-14(11-16(17)22)28(24,25)20-18(12-4-6-13(21)7-5-12)15-3-2-10-23-19(15)27-20/h2-11H,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine?
2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine has a molecular weight of 417.46 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)thieno[2,3-b]pyridine is sourced from PubChem (CID 24900075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).