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

C25H26FN5O2S — CID 58474349

IUPAC1-cyclopropyl-3-[4-[2-[1-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
SMILESCN(C)CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nn1
InChIInChI=1S/C25H26FN5O2S/c1-30(2)9-10-31-15-21(28-29-31)24-14-20-25(34-24)23(7-8-27-20)33-22-6-5-17(13-19(22)26)12-18(32)11-16-3-4-16/h5-8,13-16H,3-4,9-12H2,1-2H3
InChIKeyIKYLOCJREABEEP-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.96
Rot. Bonds10

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

1-cyclopropyl-3-[4-[2-[1-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (PubChem CID 58474349) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[2-[1-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
PubChem CID58474349
Molecular FormulaC25H26FN5O2S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC Name1-cyclopropyl-3-[4-[2-[1-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
SMILESCN(C)CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nn1
InChIInChI=1S/C25H26FN5O2S/c1-30(2)9-10-31-15-21(28-29-31)24-14-20-25(34-24)23(7-8-27-20)33-22-6-5-17(13-19(22)26)12-18(32)11-16-3-4-16/h5-8,13-16H,3-4,9-12H2,1-2H3
InChIKeyIKYLOCJREABEEP-UHFFFAOYSA-N
XLogP4.96
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.96
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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one (CID 58474349) is 1-cyclopropyl-3-[4-[2-[1-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is CN(C)CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nn1.
What is the InChIKey of 1-cyclopropyl-3-[4-[2-[1-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
The InChIKey is IKYLOCJREABEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-30(2)9-10-31-15-21(28-29-31)24-14-20-25(34-24)23(7-8-27-20)33-22-6-5-17(13-19(22)26)12-18(32)11-16-3-4-16/h5-8,13-16H,3-4,9-12H2,1-2H3.
What are the key properties of 1-cyclopropyl-3-[4-[2-[1-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one?
1-cyclopropyl-3-[4-[2-[1-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one has a molecular weight of 479.58 g/mol, XLogP of 4.96, 10 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-[2-(dimethylamino)ethyl]triazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one is sourced from PubChem (CID 58474349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).