7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid

C16H12FNO4S — CID 150385627

IUPAC7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCc1cc2c(O)c(C(=O)O)c(=O)n(Cc3cccc(F)c3)c2s1
InChIInChI=1S/C16H12FNO4S/c1-8-5-11-13(19)12(16(21)22)14(20)18(15(11)23-8)7-9-3-2-4-10(17)6-9/h2-6,19H,7H2,1H3,(H,21,22)
InChIKeyHAQIAVZYMWSTRE-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.96
Rot. Bonds3

About 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid

7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 150385627) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID150385627
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid
SMILESCc1cc2c(O)c(C(=O)O)c(=O)n(Cc3cccc(F)c3)c2s1
InChIInChI=1S/C16H12FNO4S/c1-8-5-11-13(19)12(16(21)22)14(20)18(15(11)23-8)7-9-3-2-4-10(17)6-9/h2-6,19H,7H2,1H3,(H,21,22)
InChIKeyHAQIAVZYMWSTRE-UHFFFAOYSA-N
XLogP2.96
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid (CID 150385627) is 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid is Cc1cc2c(O)c(C(=O)O)c(=O)n(Cc3cccc(F)c3)c2s1.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is HAQIAVZYMWSTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-8-5-11-13(19)12(16(21)22)14(20)18(15(11)23-8)7-9-3-2-4-10(17)6-9/h2-6,19H,7H2,1H3,(H,21,22).
What are the key properties of 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid?
7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxothieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 150385627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).