methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

C21H16N2O5S — CID 86290322

IUPACmethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1
InChIInChI=1S/C21H16N2O5S/c1-12-7-9-27-18(12)20(24)23-13-4-3-5-14(10-13)28-16-6-8-22-15-11-17(21(25)26-2)29-19(15)16/h3-11H,1-2H3,(H,23,24)
InChIKeyZMVHSAYXVOTVKO-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.03
Rot. Bonds5

About methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 86290322) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID86290322
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Namemethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1
InChIInChI=1S/C21H16N2O5S/c1-12-7-9-27-18(12)20(24)23-13-4-3-5-14(10-13)28-16-6-8-22-15-11-17(21(25)26-2)29-19(15)16/h3-11H,1-2H3,(H,23,24)
InChIKeyZMVHSAYXVOTVKO-UHFFFAOYSA-N
XLogP5.03
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 86290322) is methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1.
What is the InChIKey of methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is ZMVHSAYXVOTVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-12-7-9-27-18(12)20(24)23-13-4-3-5-14(10-13)28-16-6-8-22-15-11-17(21(25)26-2)29-19(15)16/h3-11H,1-2H3,(H,23,24).
What are the key properties of methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 86290322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).