1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione

C29H30FN3O3S — CID 146784906

IUPAC1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)CC5CCCCC5)cc4F)c3s2)c1
InChIInChI=1S/C29H30FN3O3S/c1-2-33-17-25(32-18-33)28-16-24-29(37-28)27(10-11-31-24)36-26-9-8-20(14-23(26)30)13-22(35)15-21(34)12-19-6-4-3-5-7-19/h8-11,14,16-19H,2-7,12-13,15H2,1H3
InChIKeyRUOUEEXJAYXFPV-UHFFFAOYSA-N
MW519.64 g/mol
LogP7.15
Rot. Bonds10

About 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione

1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione (PubChem CID 146784906) has the molecular formula C29H30FN3O3S and a molecular weight of 519.64 g/mol. Its IUPAC name is 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione.

Molecular Properties

Compound Name1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione
PubChem CID146784906
Molecular FormulaC29H30FN3O3S
Molecular Weight519.64 g/mol
Exact Mass519.20
IUPAC Name1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)CC5CCCCC5)cc4F)c3s2)c1
InChIInChI=1S/C29H30FN3O3S/c1-2-33-17-25(32-18-33)28-16-24-29(37-28)27(10-11-31-24)36-26-9-8-20(14-23(26)30)13-22(35)15-21(34)12-19-6-4-3-5-7-19/h8-11,14,16-19H,2-7,12-13,15H2,1H3
InChIKeyRUOUEEXJAYXFPV-UHFFFAOYSA-N
XLogP7.15
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]-N-propylacetamide
CID 58474344
1-cyclopropyl-3-[3-fluoro-4-[2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 158339736
cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 123318324
1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one
CID 58207650
1-[3-fluoro-4-[2-[1-(propoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
CID 161085411
1-cyclopropyl-3-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]propan-2-one
CID 58474550
1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride
CID 123912145
1-cyclopropyl-3-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;sulfur dioxide
CID 123194909
(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one
CID 58474896
6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine
CID 123394627
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474433
tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate
CID 158680276

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione?
The IUPAC name of 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione (CID 146784906) is 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione.
What is the SMILES notation for 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione?
The canonical SMILES for 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione is CCn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)CC5CCCCC5)cc4F)c3s2)c1.
What is the InChIKey of 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione?
The InChIKey is RUOUEEXJAYXFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3S/c1-2-33-17-25(32-18-33)28-16-24-29(37-28)27(10-11-31-24)36-26-9-8-20(14-23(26)30)13-22(35)15-21(34)12-19-6-4-3-5-7-19/h8-11,14,16-19H,2-7,12-13,15H2,1H3.
What are the key properties of 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione?
1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione has a molecular weight of 519.64 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pentane-2,4-dione is sourced from PubChem (CID 146784906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).