2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide

C26H20FN5O3S — CID 66648952

IUPAC2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C26H20FN5O3S/c1-32-13-19(30-14-32)22-12-18-24(36-22)21(9-10-29-18)35-20-8-7-15(11-17(20)27)23(25(28)33)26(34)31-16-5-3-2-4-6-16/h2-14,23H,1H3,(H2,28,33)(H,31,34)
InChIKeyVJPLBOVJEGAJPI-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.84
Rot. Bonds7

About 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide

2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (PubChem CID 66648952) has the molecular formula C26H20FN5O3S and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
PubChem CID66648952
Molecular FormulaC26H20FN5O3S
Molecular Weight501.54 g/mol
Exact Mass501.13
IUPAC Name2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C26H20FN5O3S/c1-32-13-19(30-14-32)22-12-18-24(36-22)21(9-10-29-18)35-20-8-7-15(11-17(20)27)23(25(28)33)26(34)31-16-5-3-2-4-6-16/h2-14,23H,1H3,(H2,28,33)(H,31,34)
InChIKeyVJPLBOVJEGAJPI-UHFFFAOYSA-N
XLogP4.84
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The IUPAC name of 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide (CID 66648952) is 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The canonical SMILES for 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is Cn1cnc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)c1.
What is the InChIKey of 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
The InChIKey is VJPLBOVJEGAJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3S/c1-32-13-19(30-14-32)22-12-18-24(36-22)21(9-10-29-18)35-20-8-7-15(11-17(20)27)23(25(28)33)26(34)31-16-5-3-2-4-6-16/h2-14,23H,1H3,(H2,28,33)(H,31,34).
What are the key properties of 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide?
2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide has a molecular weight of 501.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 66648952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).