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

C23H20FN3O4S — CID 138692988

IUPACmethyl 7-[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)cc1)CCN=2
InChIInChI=1S/C23H20FN3O4S/c1-13-3-8-16(24)17(11-13)27-23(29)26-14-4-6-15(7-5-14)31-19-9-10-25-18-12-20(22(28)30-2)32-21(18)19/h3-8,11-12H,9-10H2,1-2H3,(H2,26,27,29)
InChIKeyDXQIAYQSTSTCAJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.84
Rot. Bonds5

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

methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate (PubChem CID 138692988) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate
PubChem CID138692988
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Namemethyl 7-[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)cc1)CCN=2
InChIInChI=1S/C23H20FN3O4S/c1-13-3-8-16(24)17(11-13)27-23(29)26-14-4-6-15(7-5-14)31-19-9-10-25-18-12-20(22(28)30-2)32-21(18)19/h3-8,11-12H,9-10H2,1-2H3,(H2,26,27,29)
InChIKeyDXQIAYQSTSTCAJ-UHFFFAOYSA-N
XLogP3.84
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate (CID 138692988) is methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[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)cc1)CCN=2.
What is the InChIKey of methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is DXQIAYQSTSTCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-13-3-8-16(24)17(11-13)27-23(29)26-14-4-6-15(7-5-14)31-19-9-10-25-18-12-20(22(28)30-2)32-21(18)19/h3-8,11-12H,9-10H2,1-2H3,(H2,26,27,29).
What are the key properties of methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-5,6-dihydrothieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 138692988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).