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

C34H31FN4O4S — CID 58207651

IUPAC3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(C)=O
InChIInChI=1S/C34H31FN4O4S/c1-3-13-39(21(2)40)20-24-7-9-28(38-19-24)32-18-29-33(44-32)31(11-12-37-29)43-30-10-8-23(17-27(30)35)16-26(41)15-22-5-4-6-25(14-22)34(36)42/h4-12,14,17-19H,3,13,15-16,20H2,1-2H3,(H2,36,42)
InChIKeyIFXGVZFMPYJXDG-UHFFFAOYSA-N
MW610.71 g/mol
LogP6.50
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]benzamide

3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide (PubChem CID 58207651) has the molecular formula C34H31FN4O4S and a molecular weight of 610.71 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]benzamide.

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]benzamide
PubChem CID58207651
Molecular FormulaC34H31FN4O4S
Molecular Weight610.71 g/mol
Exact Mass610.21
IUPAC Name3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(C)=O
InChIInChI=1S/C34H31FN4O4S/c1-3-13-39(21(2)40)20-24-7-9-28(38-19-24)32-18-29-33(44-32)31(11-12-37-29)43-30-10-8-23(17-27(30)35)16-26(41)15-22-5-4-6-25(14-22)34(36)42/h4-12,14,17-19H,3,13,15-16,20H2,1-2H3,(H2,36,42)
InChIKeyIFXGVZFMPYJXDG-UHFFFAOYSA-N
XLogP6.50
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
Thieno[3,2-b]pyridine-based inhibitor, 8b
CID 11540508
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
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

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]benzamide?
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]benzamide (CID 58207651) is 3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide.
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]benzamide?
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]benzamide is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)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]benzamide?
The InChIKey is IFXGVZFMPYJXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4S/c1-3-13-39(21(2)40)20-24-7-9-28(38-19-24)32-18-29-33(44-32)31(11-12-37-29)43-30-10-8-23(17-27(30)35)16-26(41)15-22-5-4-6-25(14-22)34(36)42/h4-12,14,17-19H,3,13,15-16,20H2,1-2H3,(H2,36,42).
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]benzamide?
3-[3-[4-[2-[5-[[acetyl(propyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide has a molecular weight of 610.71 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 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]benzamide is sourced from PubChem (CID 58207651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).