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

C34H31FN4O5S — CID 58207745

IUPAC3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide
SMILESCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(C)=O
InChIInChI=1S/C34H31FN4O5S/c1-21(40)39(12-13-43-2)20-24-6-8-28(38-19-24)32-18-29-33(45-32)31(10-11-37-29)44-30-9-7-23(17-27(30)35)16-26(41)15-22-4-3-5-25(14-22)34(36)42/h3-11,14,17-19H,12-13,15-16,20H2,1-2H3,(H2,36,42)
InChIKeyOHKQHQVATBDGAU-UHFFFAOYSA-N
MW626.71 g/mol
LogP5.74
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]benzamide

3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide (PubChem CID 58207745) has the molecular formula C34H31FN4O5S and a molecular weight of 626.71 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]benzamide.

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]benzamide
PubChem CID58207745
Molecular FormulaC34H31FN4O5S
Molecular Weight626.71 g/mol
Exact Mass626.20
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]benzamide
SMILESCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)Cc5cccc(C(N)=O)c5)cc4F)c3s2)nc1)C(C)=O
InChIInChI=1S/C34H31FN4O5S/c1-21(40)39(12-13-43-2)20-24-6-8-28(38-19-24)32-18-29-33(45-32)31(10-11-37-29)44-30-9-7-23(17-27(30)35)16-26(41)15-22-4-3-5-25(14-22)34(36)42/h3-11,14,17-19H,12-13,15-16,20H2,1-2H3,(H2,36,42)
InChIKeyOHKQHQVATBDGAU-UHFFFAOYSA-N
XLogP5.74
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]benzamide?
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]benzamide (CID 58207745) 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]benzamide.
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]benzamide?
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]benzamide is COCCN(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(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide?
The InChIKey is OHKQHQVATBDGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O5S/c1-21(40)39(12-13-43-2)20-24-6-8-28(38-19-24)32-18-29-33(45-32)31(10-11-37-29)44-30-9-7-23(17-27(30)35)16-26(41)15-22-4-3-5-25(14-22)34(36)42/h3-11,14,17-19H,12-13,15-16,20H2,1-2H3,(H2,36,42).
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]benzamide?
3-[3-[4-[2-[5-[[acetyl(2-methoxyethyl)amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-oxopropyl]benzamide has a molecular weight of 626.71 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 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]benzamide is sourced from PubChem (CID 58207745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).