1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C38H42FN2O5PS — CID 58207672

IUPAC1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(P(C)(C)=O)c5)cc4F)c3s2)cc1
InChIInChI=1S/C38H42FN2O5PS/c1-4-17-44-19-20-45-18-16-40-26-27-8-11-30(12-9-27)37-25-34-38(48-37)36(14-15-41-34)46-35-13-10-29(24-33(35)39)22-31(42)21-28-6-5-7-32(23-28)47(2,3)43/h5-15,23-25,40H,4,16-22,26H2,1-3H3
InChIKeyZEHWHGRWQGYEPA-UHFFFAOYSA-N
MW688.80 g/mol
LogP8.03
Rot. Bonds18

About 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58207672) has the molecular formula C38H42FN2O5PS and a molecular weight of 688.80 g/mol. Its IUPAC name is 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58207672
Molecular FormulaC38H42FN2O5PS
Molecular Weight688.80 g/mol
Exact Mass688.25
IUPAC Name1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(P(C)(C)=O)c5)cc4F)c3s2)cc1
InChIInChI=1S/C38H42FN2O5PS/c1-4-17-44-19-20-45-18-16-40-26-27-8-11-30(12-9-27)37-25-34-38(48-37)36(14-15-41-34)46-35-13-10-29(24-33(35)39)22-31(42)21-28-6-5-7-32(23-28)47(2,3)43/h5-15,23-25,40H,4,16-22,26H2,1-3H3
InChIKeyZEHWHGRWQGYEPA-UHFFFAOYSA-N
XLogP8.03
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58207672) is 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(P(C)(C)=O)c5)cc4F)c3s2)cc1.
What is the InChIKey of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is ZEHWHGRWQGYEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN2O5PS/c1-4-17-44-19-20-45-18-16-40-26-27-8-11-30(12-9-27)37-25-34-38(48-37)36(14-15-41-34)46-35-13-10-29(24-33(35)39)22-31(42)21-28-6-5-7-32(23-28)47(2,3)43/h5-15,23-25,40H,4,16-22,26H2,1-3H3.
What are the key properties of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 688.80 g/mol, XLogP of 8.03, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[4-[[2-(2-propoxyethoxy)ethylamino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58207672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).