2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide

C28H24FN5O4S — CID 66649205

IUPAC2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccc(OC)cc5)cc4F)c3s2)c1
InChIInChI=1S/C28H24FN5O4S/c1-3-34-14-21(32-15-34)24-13-20-26(39-24)23(10-11-31-20)38-22-9-4-16(12-19(22)29)25(27(30)35)28(36)33-17-5-7-18(37-2)8-6-17/h4-15,25H,3H2,1-2H3,(H2,30,35)(H,33,36)
InChIKeyQIXIAXFJNHSKRL-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.33
Rot. Bonds9

About 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide

2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide (PubChem CID 66649205) has the molecular formula C28H24FN5O4S and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide.

Molecular Properties

Compound Name2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide
PubChem CID66649205
Molecular FormulaC28H24FN5O4S
Molecular Weight545.60 g/mol
Exact Mass545.15
IUPAC Name2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccc(OC)cc5)cc4F)c3s2)c1
InChIInChI=1S/C28H24FN5O4S/c1-3-34-14-21(32-15-34)24-13-20-26(39-24)23(10-11-31-20)38-22-9-4-16(12-19(22)29)25(27(30)35)28(36)33-17-5-7-18(37-2)8-6-17/h4-15,25H,3H2,1-2H3,(H2,30,35)(H,33,36)
InChIKeyQIXIAXFJNHSKRL-UHFFFAOYSA-N
XLogP5.33
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide?
The IUPAC name of 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide (CID 66649205) is 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide.
What is the SMILES notation for 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide?
The canonical SMILES for 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide is CCn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccc(OC)cc5)cc4F)c3s2)c1.
What is the InChIKey of 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide?
The InChIKey is QIXIAXFJNHSKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S/c1-3-34-14-21(32-15-34)24-13-20-26(39-24)23(10-11-31-20)38-22-9-4-16(12-19(22)29)25(27(30)35)28(36)33-17-5-7-18(37-2)8-6-17/h4-15,25H,3H2,1-2H3,(H2,30,35)(H,33,36).
What are the key properties of 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide?
2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide has a molecular weight of 545.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-(4-methoxyphenyl)propanediamide is sourced from PubChem (CID 66649205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).