1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone

C27H26FN3O3S — CID 58207625

IUPAC1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C27H26FN3O3S/c1-33-11-10-29-15-18-2-6-21(31-16-18)26-14-22-27(35-26)25(8-9-30-22)34-24-7-3-17(12-20(24)28)13-23(32)19-4-5-19/h2-3,6-9,12,14,16,19,29H,4-5,10-11,13,15H2,1H3
InChIKeyHJRBZUBVPJVSMK-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.55
Rot. Bonds11

About 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone

1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone (PubChem CID 58207625) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone
PubChem CID58207625
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone
SMILESCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C27H26FN3O3S/c1-33-11-10-29-15-18-2-6-21(31-16-18)26-14-22-27(35-26)25(8-9-30-22)34-24-7-3-17(12-20(24)28)13-23(32)19-4-5-19/h2-3,6-9,12,14,16,19,29H,4-5,10-11,13,15H2,1H3
InChIKeyHJRBZUBVPJVSMK-UHFFFAOYSA-N
XLogP5.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
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7-(4-Fluorophenyl)-2-[(6-methoxy-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone (CID 58207625) is 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5CC5)cc4F)c3s2)nc1.
What is the InChIKey of 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone?
The InChIKey is HJRBZUBVPJVSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-33-11-10-29-15-18-2-6-21(31-16-18)26-14-22-27(35-26)25(8-9-30-22)34-24-7-3-17(12-20(24)28)13-23(32)19-4-5-19/h2-3,6-9,12,14,16,19,29H,4-5,10-11,13,15H2,1H3.
What are the key properties of 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone?
1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone has a molecular weight of 491.59 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]ethanone is sourced from PubChem (CID 58207625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).