N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide

C28H26FN3O2S — CID 24983259

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C28H26FN3O2S/c1-3-32(4-2)16-8-11-22-19-24-28(35-22)26(14-15-30-24)34-25-13-12-21(18-23(25)29)31-27(33)17-20-9-6-5-7-10-20/h5-7,9-10,12-15,18-19H,3-4,16-17H2,1-2H3,(H,31,33)
InChIKeyIWEFLHGMCPSNDB-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.10
Rot. Bonds8

About N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide (PubChem CID 24983259) has the molecular formula C28H26FN3O2S and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide
PubChem CID24983259
Molecular FormulaC28H26FN3O2S
Molecular Weight487.60 g/mol
Exact Mass487.17
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C28H26FN3O2S/c1-3-32(4-2)16-8-11-22-19-24-28(35-22)26(14-15-30-24)34-25-13-12-21(18-23(25)29)31-27(33)17-20-9-6-5-7-10-20/h5-7,9-10,12-15,18-19H,3-4,16-17H2,1-2H3,(H,31,33)
InChIKeyIWEFLHGMCPSNDB-UHFFFAOYSA-N
XLogP6.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide (CID 24983259) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide?
The InChIKey is IWEFLHGMCPSNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2S/c1-3-32(4-2)16-8-11-22-19-24-28(35-22)26(14-15-30-24)34-25-13-12-21(18-23(25)29)31-27(33)17-20-9-6-5-7-10-20/h5-7,9-10,12-15,18-19H,3-4,16-17H2,1-2H3,(H,31,33).
What are the key properties of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide has a molecular weight of 487.60 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-phenylacetamide is sourced from PubChem (CID 24983259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).