N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C24H24FN3O2S — CID 24551740

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)sc2cccc(F)c12
InChIInChI=1S/C24H24FN3O2S/c1-15-18(16(2)28(27-15)13-17-8-5-4-6-9-17)12-26-24(29)23-19(14-30-3)22-20(25)10-7-11-21(22)31-23/h4-11H,12-14H2,1-3H3,(H,26,29)
InChIKeyZKQDAUIPNYWZGD-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.98
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 24551740) has the molecular formula C24H24FN3O2S and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID24551740
Molecular FormulaC24H24FN3O2S
Molecular Weight437.54 g/mol
Exact Mass437.16
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)sc2cccc(F)c12
InChIInChI=1S/C24H24FN3O2S/c1-15-18(16(2)28(27-15)13-17-8-5-4-6-9-17)12-26-24(29)23-19(14-30-3)22-20(25)10-7-11-21(22)31-23/h4-11H,12-14H2,1-3H3,(H,26,29)
InChIKeyZKQDAUIPNYWZGD-UHFFFAOYSA-N
XLogP4.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

2-[1-[[2-Fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766375
N-(2-(benzo[b]thiophen-3-yl)-2-hydroxyethyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 91630869
N-[(S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-1-methyl-3,5-dimethyl-4-pyrazolecarboxamide
CID 99980249
4-fluoro-3-(methoxymethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 25347952
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8233149
[2-Oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8602120
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8934989
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
CID 8934992
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8945064
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8950485
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 8950487
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 8974502

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 24551740) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)sc2cccc(F)c12.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZKQDAUIPNYWZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S/c1-15-18(16(2)28(27-15)13-17-8-5-4-6-9-17)12-26-24(29)23-19(14-30-3)22-20(25)10-7-11-21(22)31-23/h4-11H,12-14H2,1-3H3,(H,26,29).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24551740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).