7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid

C22H15FN2O4S — CID 86290416

IUPAC7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc4cc(C(=O)O)sc34)c2)c1
InChIInChI=1S/C22H15FN2O4S/c1-12-5-6-15(23)16(9-12)25-21(26)13-3-2-4-14(10-13)29-18-7-8-24-17-11-19(22(27)28)30-20(17)18/h2-11H,1H3,(H,25,26)(H,27,28)
InChIKeyOYUNKFWRNWXJAW-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.49
Rot. Bonds5

About 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid

7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 86290416) has the molecular formula C22H15FN2O4S and a molecular weight of 422.44 g/mol. Its IUPAC name is 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID86290416
Molecular FormulaC22H15FN2O4S
Molecular Weight422.44 g/mol
Exact Mass422.07
IUPAC Name7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc4cc(C(=O)O)sc34)c2)c1
InChIInChI=1S/C22H15FN2O4S/c1-12-5-6-15(23)16(9-12)25-21(26)13-3-2-4-14(10-13)29-18-7-8-24-17-11-19(22(27)28)30-20(17)18/h2-11H,1H3,(H,25,26)(H,27,28)
InChIKeyOYUNKFWRNWXJAW-UHFFFAOYSA-N
XLogP5.49
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid (CID 86290416) is 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc4cc(C(=O)O)sc34)c2)c1.
What is the InChIKey of 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is OYUNKFWRNWXJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O4S/c1-12-5-6-15(23)16(9-12)25-21(26)13-3-2-4-14(10-13)29-18-7-8-24-17-11-19(22(27)28)30-20(17)18/h2-11H,1H3,(H,25,26)(H,27,28).
What are the key properties of 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 422.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 86290416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).