2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide

C32H28ClFN4O3S — CID 66648879

IUPAC2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide
SMILESCN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)cc1
InChIInChI=1S/C32H28ClFN4O3S/c1-38(16-14-33)19-20-7-9-21(10-8-20)28-18-25-30(42-28)27(13-15-36-25)41-26-12-11-22(17-24(26)34)29(31(35)39)32(40)37-23-5-3-2-4-6-23/h2-13,15,17-18,29H,14,16,19H2,1H3,(H2,35,39)(H,37,40)
InChIKeyIVYSYFMONLPWTA-UHFFFAOYSA-N
MW603.12 g/mol
LogP6.77
Rot. Bonds11

About 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide

2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide (PubChem CID 66648879) has the molecular formula C32H28ClFN4O3S and a molecular weight of 603.12 g/mol. Its IUPAC name is 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide.

Molecular Properties

Compound Name2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide
PubChem CID66648879
Molecular FormulaC32H28ClFN4O3S
Molecular Weight603.12 g/mol
Exact Mass602.16
IUPAC Name2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide
SMILESCN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)cc1
InChIInChI=1S/C32H28ClFN4O3S/c1-38(16-14-33)19-20-7-9-21(10-8-20)28-18-25-30(42-28)27(13-15-36-25)41-26-12-11-22(17-24(26)34)29(31(35)39)32(40)37-23-5-3-2-4-6-23/h2-13,15,17-18,29H,14,16,19H2,1H3,(H2,35,39)(H,37,40)
InChIKeyIVYSYFMONLPWTA-UHFFFAOYSA-N
XLogP6.77
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The IUPAC name of 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide (CID 66648879) is 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide.
What is the SMILES notation for 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The canonical SMILES for 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide is CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)cc1.
What is the InChIKey of 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The InChIKey is IVYSYFMONLPWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O3S/c1-38(16-14-33)19-20-7-9-21(10-8-20)28-18-25-30(42-28)27(13-15-36-25)41-26-12-11-22(17-24(26)34)29(31(35)39)32(40)37-23-5-3-2-4-6-23/h2-13,15,17-18,29H,14,16,19H2,1H3,(H2,35,39)(H,37,40).
What are the key properties of 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide has a molecular weight of 603.12 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 66648879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).