[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate

C20H24FN3O3S — CID 176714774

IUPAC[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC(c2cc(Nc3ccc4c(c3F)CS(=O)C4)n[nH]2)C1
InChIInChI=1S/C20H24FN3O3S/c1-11(2)20(25)27-14-5-3-12(7-14)17-8-18(24-23-17)22-16-6-4-13-9-28(26)10-15(13)19(16)21/h4,6,8,11-12,14H,3,5,7,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyNJHKBBLQYUCYNC-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.89
Rot. Bonds5

About [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate

[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate (PubChem CID 176714774) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate
PubChem CID176714774
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC(c2cc(Nc3ccc4c(c3F)CS(=O)C4)n[nH]2)C1
InChIInChI=1S/C20H24FN3O3S/c1-11(2)20(25)27-14-5-3-12(7-14)17-8-18(24-23-17)22-16-6-4-13-9-28(26)10-15(13)19(16)21/h4,6,8,11-12,14H,3,5,7,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyNJHKBBLQYUCYNC-UHFFFAOYSA-N
XLogP3.89
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
CID 176714749
[(1S,3R)-3-[3-[(4-fluoro-2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-ethyl-N-methylcarbamate
CID 176714882
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine
CID 176949707
[3-[3-[(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] formate;2-methyl-2-(methylamino)propan-1-ol
CID 176714874
cesium;N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-methyl-2,3-dihydro-2,1-benzazastibol-5-amine;carbanide
CID 176949706
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-1-oxo-2,3-dihydroindazol-1-ium-5-amine
CID 176949696
[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
5-cyclopentyl-N-(4-fluoro-2-sulfanylidene-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714801
N-[5-[3-[(E)-1-amino-2-methanimidoyl-3-methylbut-1-enoxy]cyclopentyl]-1H-pyrazol-3-yl]-4-fluoro-2,3-dihydro-1,2-benzothiazol-5-amine
CID 176949455
5-(3-ethenoxycyclopentyl)-N-(4-fluoro-1,3-dihydro-2-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 176714746
[(1S,3R)-3-[3-[(6-fluoro-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176714713
[(1R,3S)-3-[3-[(1,1-difluoro-2,3-dihydroinden-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 170623280

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate?
The IUPAC name of [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate (CID 176714774) is [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate.
What is the SMILES notation for [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate?
The canonical SMILES for [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate is CC(C)C(=O)OC1CCC(c2cc(Nc3ccc4c(c3F)CS(=O)C4)n[nH]2)C1.
What is the InChIKey of [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate?
The InChIKey is NJHKBBLQYUCYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-11(2)20(25)27-14-5-3-12(7-14)17-8-18(24-23-17)22-16-6-4-13-9-28(26)10-15(13)19(16)21/h4,6,8,11-12,14H,3,5,7,9-10H2,1-2H3,(H2,22,23,24).
What are the key properties of [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate?
[3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate has a molecular weight of 405.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(4-fluoro-2-oxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] 2-methylpropanoate is sourced from PubChem (CID 176714774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).