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

C36H35FN4O5S — CID 58207795

IUPAC3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide
SMILESCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)N(C)C)c5)cc4F)c3s2)nc1)C(C)=O
InChIInChI=1S/C36H35FN4O5S/c1-23(42)41(14-15-45-4)22-26-8-10-30(39-21-26)34-20-31-35(47-34)33(12-13-38-31)46-32-11-9-25(19-29(32)37)18-28(43)17-24-6-5-7-27(16-24)36(44)40(2)3/h5-13,16,19-21H,14-15,17-18,22H2,1-4H3
InChIKeyAJTWRQQOSRGXPQ-UHFFFAOYSA-N
MW654.76 g/mol
LogP6.34
Rot. Bonds13

About 3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)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(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide (PubChem CID 58207795) has the molecular formula C36H35FN4O5S and a molecular weight of 654.76 g/mol. Its IUPAC name is 3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)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(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide
PubChem CID58207795
Molecular FormulaC36H35FN4O5S
Molecular Weight654.76 g/mol
Exact Mass654.23
IUPAC Name3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide
SMILESCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(=O)N(C)C)c5)cc4F)c3s2)nc1)C(C)=O
InChIInChI=1S/C36H35FN4O5S/c1-23(42)41(14-15-45-4)22-26-8-10-30(39-21-26)34-20-31-35(47-34)33(12-13-38-31)46-32-11-9-25(19-29(32)37)18-28(43)17-24-6-5-7-27(16-24)36(44)40(2)3/h5-13,16,19-21H,14-15,17-18,22H2,1-4H3
InChIKeyAJTWRQQOSRGXPQ-UHFFFAOYSA-N
XLogP6.34
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)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(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide (CID 58207795) is 3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)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(2-methoxyethyl)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(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide is COCCN(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(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide?
The InChIKey is AJTWRQQOSRGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN4O5S/c1-23(42)41(14-15-45-4)22-26-8-10-30(39-21-26)34-20-31-35(47-34)33(12-13-38-31)46-32-11-9-25(19-29(32)37)18-28(43)17-24-6-5-7-27(16-24)36(44)40(2)3/h5-13,16,19-21H,14-15,17-18,22H2,1-4H3.
What are the key properties of 3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)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(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide has a molecular weight of 654.76 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 58207795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).