methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate

C25H20FN3O4S — CID 67042545

IUPACmethyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)cs1
InChIInChI=1S/C25H20FN3O4S/c1-15-3-8-20(26)22(11-15)29-25(31)28-17-4-6-18(7-5-17)33-19-9-10-27-21(13-19)16-12-23(34-14-16)24(30)32-2/h3-14H,1-2H3,(H2,28,29,31)
InChIKeyYFCQHVLEWIGTSH-UHFFFAOYSA-N
MW477.52 g/mol
LogP6.48
Rot. Bonds6

About methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate

methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate (PubChem CID 67042545) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate
PubChem CID67042545
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Namemethyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)cs1
InChIInChI=1S/C25H20FN3O4S/c1-15-3-8-20(26)22(11-15)29-25(31)28-17-4-6-18(7-5-17)33-19-9-10-27-21(13-19)16-12-23(34-14-16)24(30)32-2/h3-14H,1-2H3,(H2,28,29,31)
InChIKeyYFCQHVLEWIGTSH-UHFFFAOYSA-N
XLogP6.48
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate (CID 67042545) is methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate is COC(=O)c1cc(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)cs1.
What is the InChIKey of methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate?
The InChIKey is YFCQHVLEWIGTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-15-3-8-20(26)22(11-15)29-25(31)28-17-4-6-18(7-5-17)33-19-9-10-27-21(13-19)16-12-23(34-14-16)24(30)32-2/h3-14H,1-2H3,(H2,28,29,31).
What are the key properties of methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate?
methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]thiophene-2-carboxylate is sourced from PubChem (CID 67042545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).