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

C18H18FN3O3S — CID 8934992

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C18H18FN3O3S/c1-9-16(10(2)22(4)21-9)20-17(23)11(3)25-18(24)15-8-12-13(19)6-5-7-14(12)26-15/h5-8,11H,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyPWJYSVSLYQRZQZ-NSHDSACASA-N
MW375.43 g/mol
LogP3.57
Rot. Bonds4

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8934992) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8934992
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C18H18FN3O3S/c1-9-16(10(2)22(4)21-9)20-17(23)11(3)25-18(24)15-8-12-13(19)6-5-7-14(12)26-15/h5-8,11H,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyPWJYSVSLYQRZQZ-NSHDSACASA-N
XLogP3.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate (CID 8934992) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-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-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is PWJYSVSLYQRZQZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-9-16(10(2)22(4)21-9)20-17(23)11(3)25-18(24)15-8-12-13(19)6-5-7-14(12)26-15/h5-8,11H,1-4H3,(H,20,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8934992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).