7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid

C22H16FN3O4S — CID 50915125

IUPAC7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)O)sc34)cc2)c1
InChIInChI=1S/C22H16FN3O4S/c1-12-2-7-15(23)16(10-12)26-22(29)25-13-3-5-14(6-4-13)30-18-8-9-24-17-11-19(21(27)28)31-20(17)18/h2-11H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyQLVYHQCCXVCBRH-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.88
Rot. Bonds5

About 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid

7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 50915125) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID50915125
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Name7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)O)sc34)cc2)c1
InChIInChI=1S/C22H16FN3O4S/c1-12-2-7-15(23)16(10-12)26-22(29)25-13-3-5-14(6-4-13)30-18-8-9-24-17-11-19(21(27)28)31-20(17)18/h2-11H,1H3,(H,27,28)(H2,25,26,29)
InChIKeyQLVYHQCCXVCBRH-UHFFFAOYSA-N
XLogP5.88
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid (CID 50915125) is 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc4cc(C(=O)O)sc34)cc2)c1.
What is the InChIKey of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is QLVYHQCCXVCBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-12-2-7-15(23)16(10-12)26-22(29)25-13-3-5-14(6-4-13)30-18-8-9-24-17-11-19(21(27)28)31-20(17)18/h2-11H,1H3,(H,27,28)(H2,25,26,29).
What are the key properties of 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 50915125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).