3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide

C36H35FN4O4S — CID 58207793

IUPAC3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)N(C)C)c5)cc4F)c3s2)nc1)C(C)=O
InChIInChI=1S/C36H35FN4O4S/c1-5-15-41(23(2)42)22-26-9-11-30(39-21-26)34-20-31-35(46-34)33(13-14-38-31)45-32-12-10-25(19-29(32)37)18-28(43)17-24-7-6-8-27(16-24)36(44)40(3)4/h6-14,16,19-21H,5,15,17-18,22H2,1-4H3
InChIKeyJIGWQRYLQNMMRI-UHFFFAOYSA-N
MW638.77 g/mol
LogP7.10
Rot. Bonds12

About 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide

3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide (PubChem CID 58207793) has the molecular formula C36H35FN4O4S and a molecular weight of 638.77 g/mol. Its IUPAC name is 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide
PubChem CID58207793
Molecular FormulaC36H35FN4O4S
Molecular Weight638.77 g/mol
Exact Mass638.24
IUPAC Name3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)N(C)C)c5)cc4F)c3s2)nc1)C(C)=O
InChIInChI=1S/C36H35FN4O4S/c1-5-15-41(23(2)42)22-26-9-11-30(39-21-26)34-20-31-35(46-34)33(13-14-38-31)45-32-12-10-25(19-29(32)37)18-28(43)17-24-7-6-8-27(16-24)36(44)40(3)4/h6-14,16,19-21H,5,15,17-18,22H2,1-4H3
InChIKeyJIGWQRYLQNMMRI-UHFFFAOYSA-N
XLogP7.10
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
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
3-(3-Fluoro-4-{[2-(morpholin-4-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11599241
3-[3-Fluoro-4-({2-[(4-methylpiperazin-1-yl)carbonyl]thieno[3,2-b]pyridin-7-yl}oxy)phenyl]-1-(2-phenylacetyl)thiourea
CID 24901703
N-(4-(2-(3-acetylphenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 44564669
N1-(3-fluoro-4-(2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-phenylmalonamide
CID 45488051
6-(7-(2-fluoro-4-(1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)phenoxy)thieno[3,2-b]pyridin-2-yl)-N,N-dimethylnicotinamide
CID 46888811
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
7-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290274

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide (CID 58207793) is 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)N(C)C)c5)cc4F)c3s2)nc1)C(C)=O.
What is the InChIKey of 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide?
The InChIKey is JIGWQRYLQNMMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O4S/c1-5-15-41(23(2)42)22-26-9-11-30(39-21-26)34-20-31-35(46-34)33(13-14-38-31)45-32-12-10-25(19-29(32)37)18-28(43)17-24-7-6-8-27(16-24)36(44)40(3)4/h6-14,16,19-21H,5,15,17-18,22H2,1-4H3.
What are the key properties of 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide?
3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide has a molecular weight of 638.77 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58207793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).