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

C22H15F2N3O4S — CID 51040739

IUPAC7-[3-fluoro-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)cc2F)c1
InChIInChI=1S/C22H15F2N3O4S/c1-11-2-4-13(23)16(8-11)27-22(30)26-15-5-3-12(9-14(15)24)31-18-6-7-25-17-10-19(21(28)29)32-20(17)18/h2-10H,1H3,(H,28,29)(H2,26,27,30)
InChIKeySPGOVUHEKLSWMN-UHFFFAOYSA-N
MW455.44 g/mol
LogP6.02
Rot. Bonds5

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

7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid (PubChem CID 51040739) has the molecular formula C22H15F2N3O4S and a molecular weight of 455.44 g/mol. Its IUPAC name is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid
PubChem CID51040739
Molecular FormulaC22H15F2N3O4S
Molecular Weight455.44 g/mol
Exact Mass455.08
IUPAC Name7-[3-fluoro-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)cc2F)c1
InChIInChI=1S/C22H15F2N3O4S/c1-11-2-4-13(23)16(8-11)27-22(30)26-15-5-3-12(9-14(15)24)31-18-6-7-25-17-10-19(21(28)29)32-20(17)18/h2-10H,1H3,(H,28,29)(H2,26,27,30)
InChIKeySPGOVUHEKLSWMN-UHFFFAOYSA-N
XLogP6.02
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid (CID 51040739) is 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 7-[3-fluoro-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)cc2F)c1.
What is the InChIKey of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is SPGOVUHEKLSWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O4S/c1-11-2-4-13(23)16(8-11)27-22(30)26-15-5-3-12(9-14(15)24)31-18-6-7-25-17-10-19(21(28)29)32-20(17)18/h2-10H,1H3,(H,28,29)(H2,26,27,30).
What are the key properties of 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid?
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 455.44 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 51040739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).