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

C30H32FN3O3S — CID 58207675

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C30H32FN3O3S/c1-2-12-36-13-11-32-18-22-5-7-25(34-19-22)29-17-26-30(38-29)28(9-10-33-26)37-27-8-6-21(16-24(27)31)15-23(35)14-20-3-4-20/h5-10,16-17,19-20,32H,2-4,11-15,18H2,1H3
InChIKeyWECBRMXOZKIMRS-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.72
Rot. Bonds14

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

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58207675) has the molecular formula C30H32FN3O3S and a molecular weight of 533.67 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58207675
Molecular FormulaC30H32FN3O3S
Molecular Weight533.67 g/mol
Exact Mass533.21
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C30H32FN3O3S/c1-2-12-36-13-11-32-18-22-5-7-25(34-19-22)29-17-26-30(38-29)28(9-10-33-26)37-27-8-6-21(16-24(27)31)15-23(35)14-20-3-4-20/h5-10,16-17,19-20,32H,2-4,11-15,18H2,1H3
InChIKeyWECBRMXOZKIMRS-UHFFFAOYSA-N
XLogP6.72
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.72
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-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
7-(4-Fluorophenyl)-2-[(6-fluoro-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155515940
7-(4-Fluorophenyl)-2-[(6-methyl-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155551226
7-(4-Fluorophenyl)-2-[(2-methyl-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155564600
2-[(6-Fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
CID 155514808
7-(4-Fluorophenyl)-2-[(6-methoxy-3-pyridinyl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155523578
Tyrosine kinase-IN-6
CID 139511480
4-ethoxy-N-[3-fluoro-4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyridine-3-carboxamide
CID 139511541
4-ethoxy-N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 139511579

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58207675) is 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is WECBRMXOZKIMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3S/c1-2-12-36-13-11-32-18-22-5-7-25(34-19-22)29-17-26-30(38-29)28(9-10-33-26)37-27-8-6-21(16-24(27)31)15-23(35)14-20-3-4-20/h5-10,16-17,19-20,32H,2-4,11-15,18H2,1H3.
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 533.67 g/mol, XLogP of 6.72, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[5-[(2-propoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58207675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).