methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate

C23H19F2N3O4S — CID 138692987

IUPACmethyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)=C(Oc1ccc(NC(=O)Nc3cc(C)ccc3F)c(F)c1)CCN=2
InChIInChI=1S/C23H19F2N3O4S/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/h3-6,9-11H,7-8H2,1-2H3,(H2,27,28,30)
InChIKeyABDCXRASPDWHER-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.98
Rot. Bonds5

About methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate

methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate (PubChem CID 138692987) has the molecular formula C23H19F2N3O4S and a molecular weight of 471.49 g/mol. Its IUPAC name is methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate
PubChem CID138692987
Molecular FormulaC23H19F2N3O4S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Namemethyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)=C(Oc1ccc(NC(=O)Nc3cc(C)ccc3F)c(F)c1)CCN=2
InChIInChI=1S/C23H19F2N3O4S/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/h3-6,9-11H,7-8H2,1-2H3,(H2,27,28,30)
InChIKeyABDCXRASPDWHER-UHFFFAOYSA-N
XLogP3.98
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.98
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]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate (CID 138692987) is methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2c(s1)=C(Oc1ccc(NC(=O)Nc3cc(C)ccc3F)c(F)c1)CCN=2.
What is the InChIKey of methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is ABDCXRASPDWHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4S/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/h3-6,9-11H,7-8H2,1-2H3,(H2,27,28,30).
What are the key properties of methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 3.98, 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]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 138692987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).