1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

C26H28FN5O2S — CID 58474531

IUPAC1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
SMILESCN(C)CCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nn1
InChIInChI=1S/C26H28FN5O2S/c1-31(2)10-3-11-32-16-22(29-30-32)25-15-21-26(35-25)24(8-9-28-21)34-23-7-6-18(14-20(23)27)13-19(33)12-17-4-5-17/h6-9,14-17H,3-5,10-13H2,1-2H3
InChIKeyWYJNWDNAMRNZRG-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.35
Rot. Bonds11

About 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one

1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58474531) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
PubChem CID58474531
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
SMILESCN(C)CCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nn1
InChIInChI=1S/C26H28FN5O2S/c1-31(2)10-3-11-32-16-22(29-30-32)25-15-21-26(35-25)24(8-9-28-21)34-23-7-6-18(14-20(23)27)13-19(33)12-17-4-5-17/h6-9,14-17H,3-5,10-13H2,1-2H3
InChIKeyWYJNWDNAMRNZRG-UHFFFAOYSA-N
XLogP5.35
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58474531) is 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is CN(C)CCCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nn1.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The InChIKey is WYJNWDNAMRNZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-31(2)10-3-11-32-16-22(29-30-32)25-15-21-26(35-25)24(8-9-28-21)34-23-7-6-18(14-20(23)27)13-19(33)12-17-4-5-17/h6-9,14-17H,3-5,10-13H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 493.61 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[2-[1-[3-(dimethylamino)propyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 58474531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).