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

C27H19FN4O3S — CID 56952160

IUPACN'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide
SMILESNC(=O)CC(=O)N(c1ccccc1)c1ccc(Oc2ccnc3cc(-c4ccncc4)sc23)c(F)c1
InChIInChI=1S/C27H19FN4O3S/c28-20-14-19(32(26(34)16-25(29)33)18-4-2-1-3-5-18)6-7-22(20)35-23-10-13-31-21-15-24(36-27(21)23)17-8-11-30-12-9-17/h1-15H,16H2,(H2,29,33)
InChIKeyXLMKTOVBSIUYJU-UHFFFAOYSA-N
MW498.54 g/mol
LogP5.83
Rot. Bonds7

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

N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide (PubChem CID 56952160) has the molecular formula C27H19FN4O3S and a molecular weight of 498.54 g/mol. Its IUPAC name is N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide
PubChem CID56952160
Molecular FormulaC27H19FN4O3S
Molecular Weight498.54 g/mol
Exact Mass498.12
IUPAC NameN'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide
SMILESNC(=O)CC(=O)N(c1ccccc1)c1ccc(Oc2ccnc3cc(-c4ccncc4)sc23)c(F)c1
InChIInChI=1S/C27H19FN4O3S/c28-20-14-19(32(26(34)16-25(29)33)18-4-2-1-3-5-18)6-7-22(20)35-23-10-13-31-21-15-24(36-27(21)23)17-8-11-30-12-9-17/h1-15H,16H2,(H2,29,33)
InChIKeyXLMKTOVBSIUYJU-UHFFFAOYSA-N
XLogP5.83
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide?
The IUPAC name of N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide (CID 56952160) is N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide.
What is the SMILES notation for N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide?
The canonical SMILES for N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide is NC(=O)CC(=O)N(c1ccccc1)c1ccc(Oc2ccnc3cc(-c4ccncc4)sc23)c(F)c1.
What is the InChIKey of N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide?
The InChIKey is XLMKTOVBSIUYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O3S/c28-20-14-19(32(26(34)16-25(29)33)18-4-2-1-3-5-18)6-7-22(20)35-23-10-13-31-21-15-24(36-27(21)23)17-8-11-30-12-9-17/h1-15H,16H2,(H2,29,33).
What are the key properties of N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide?
N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide has a molecular weight of 498.54 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-(2-pyridin-4-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 56952160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).