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

C23H18FN3O4S — CID 51041354

IUPACmethyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3cccc(NC(=O)Nc4cc(C)ccc4F)c3)c2s1
InChIInChI=1S/C23H18FN3O4S/c1-13-6-7-16(24)17(10-13)27-23(29)26-14-4-3-5-15(11-14)31-19-8-9-25-18-12-20(22(28)30-2)32-21(18)19/h3-12H,1-2H3,(H2,26,27,29)
InChIKeySJMKELNHAJGCDT-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.97
Rot. Bonds5

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

methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 51041354) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID51041354
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Namemethyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3cccc(NC(=O)Nc4cc(C)ccc4F)c3)c2s1
InChIInChI=1S/C23H18FN3O4S/c1-13-6-7-16(24)17(10-13)27-23(29)26-14-4-3-5-15(11-14)31-19-8-9-25-18-12-20(22(28)30-2)32-21(18)19/h3-12H,1-2H3,(H2,26,27,29)
InChIKeySJMKELNHAJGCDT-UHFFFAOYSA-N
XLogP5.97
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 51041354) is methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nccc(Oc3cccc(NC(=O)Nc4cc(C)ccc4F)c3)c2s1.
What is the InChIKey of methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is SJMKELNHAJGCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c1-13-6-7-16(24)17(10-13)27-23(29)26-14-4-3-5-15(11-14)31-19-8-9-25-18-12-20(22(28)30-2)32-21(18)19/h3-12H,1-2H3,(H2,26,27,29).
What are the key properties of methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 51041354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).