N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide

C21H20FN3O3S — CID 42370862

IUPACN-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cc(C)nn2C)C3)s1
InChIInChI=1S/C21H20FN3O3S/c1-11-6-17(25(3)24-11)21(27)23-10-15-8-13-7-14(22)9-16(20(13)28-15)19-5-4-18(29-19)12(2)26/h4-7,9,15H,8,10H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyMKNNOJIUYLYXMS-HNNXBMFYSA-N
MW413.47 g/mol
LogP3.53
Rot. Bonds5

About N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide

N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 42370862) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID42370862
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC NameN-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cc(C)nn2C)C3)s1
InChIInChI=1S/C21H20FN3O3S/c1-11-6-17(25(3)24-11)21(27)23-10-15-8-13-7-14(22)9-16(20(13)28-15)19-5-4-18(29-19)12(2)26/h4-7,9,15H,8,10H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyMKNNOJIUYLYXMS-HNNXBMFYSA-N
XLogP3.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide (CID 42370862) is N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cc(C)nn2C)C3)s1.
What is the InChIKey of N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is MKNNOJIUYLYXMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-11-6-17(25(3)24-11)21(27)23-10-15-8-13-7-14(22)9-16(20(13)28-15)19-5-4-18(29-19)12(2)26/h4-7,9,15H,8,10H2,1-3H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 42370862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).