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

C23H17F2N3O4S — CID 51041357

IUPACmethyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C23H17F2N3O4S/c1-12-3-5-14(24)17(9-12)28-23(30)27-16-6-4-13(10-15(16)25)32-19-7-8-26-18-11-20(22(29)31-2)33-21(18)19/h3-11H,1-2H3,(H2,27,28,30)
InChIKeyZXRHGKRJKKAITR-UHFFFAOYSA-N
MW469.47 g/mol
LogP6.11
Rot. Bonds5

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

methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 51041357) has the molecular formula C23H17F2N3O4S and a molecular weight of 469.47 g/mol. Its IUPAC name is methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID51041357
Molecular FormulaC23H17F2N3O4S
Molecular Weight469.47 g/mol
Exact Mass469.09
IUPAC Namemethyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1
InChIInChI=1S/C23H17F2N3O4S/c1-12-3-5-14(24)17(9-12)28-23(30)27-16-6-4-13(10-15(16)25)32-19-7-8-26-18-11-20(22(29)31-2)33-21(18)19/h3-11H,1-2H3,(H2,27,28,30)
InChIKeyZXRHGKRJKKAITR-UHFFFAOYSA-N
XLogP6.11
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 51041357) is methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)c(F)c3)c2s1.
What is the InChIKey of methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is ZXRHGKRJKKAITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O4S/c1-12-3-5-14(24)17(9-12)28-23(30)27-16-6-4-13(10-15(16)25)32-19-7-8-26-18-11-20(22(29)31-2)33-21(18)19/h3-11H,1-2H3,(H2,27,28,30).
What are the key properties of methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 469.47 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 51041357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).