[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C20H22FN3O4S — CID 8950487

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)sc2cccc(F)c12
InChIInChI=1S/C20H22FN3O4S/c1-10-17(11(2)24(4)23-10)22-19(25)12(3)28-20(26)18-13(9-27-5)16-14(21)7-6-8-15(16)29-18/h6-8,12H,9H2,1-5H3,(H,22,25)/t12-/m0/s1
InChIKeySVAATFOVKILDHQ-LBPRGKRZSA-N
MW419.48 g/mol
LogP3.72
Rot. Bonds6

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 8950487) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID8950487
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)sc2cccc(F)c12
InChIInChI=1S/C20H22FN3O4S/c1-10-17(11(2)24(4)23-10)22-19(25)12(3)28-20(26)18-13(9-27-5)16-14(21)7-6-8-15(16)29-18/h6-8,12H,9H2,1-5H3,(H,22,25)/t12-/m0/s1
InChIKeySVAATFOVKILDHQ-LBPRGKRZSA-N
XLogP3.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 8950487) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)sc2cccc(F)c12.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is SVAATFOVKILDHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-10-17(11(2)24(4)23-10)22-19(25)12(3)28-20(26)18-13(9-27-5)16-14(21)7-6-8-15(16)29-18/h6-8,12H,9H2,1-5H3,(H,22,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8950487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).