1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C25H26FN3O3S — CID 58474446

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCN1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)CC1
InChIInChI=1S/C25H26FN3O3S/c1-28-8-10-29(11-9-28)25(31)23-15-20-24(33-23)22(6-7-27-20)32-21-5-4-17(14-19(21)26)13-18(30)12-16-2-3-16/h4-7,14-16H,2-3,8-13H2,1H3
InChIKeyMRFZHQZCIVFVHY-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.53
Rot. Bonds7

About 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474446) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58474446
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCN1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)CC1
InChIInChI=1S/C25H26FN3O3S/c1-28-8-10-29(11-9-28)25(31)23-15-20-24(33-23)22(6-7-27-20)32-21-5-4-17(14-19(21)26)13-18(30)12-16-2-3-16/h4-7,14-16H,2-3,8-13H2,1H3
InChIKeyMRFZHQZCIVFVHY-UHFFFAOYSA-N
XLogP4.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-3-[4-[2-(4-ethylpiperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58474495
[1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]azetidin-3-yl] acetate
CID 58474710
[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 58474542
1-cyclopropyl-3-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]propan-2-one
CID 58474550
1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 58474762
1-cyclopropyl-3-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;sulfur dioxide
CID 123194909
1-cyclopropyl-3-[3-fluoro-4-[2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 158339736
N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]-N-propylacetamide
CID 58474344
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474860
(2S)-2-amino-1-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 58474744
cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 123318324
1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one
CID 58207650

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474446) is 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is CN1CCN(C(=O)c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is MRFZHQZCIVFVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-28-8-10-29(11-9-28)25(31)23-15-20-24(33-23)22(6-7-27-20)32-21-5-4-17(14-19(21)26)13-18(30)12-16-2-3-16/h4-7,14-16H,2-3,8-13H2,1H3.
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 467.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).