[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C22H22FNO4S — CID 7736070

IUPAC[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)sc2cccc(F)c12
InChIInChI=1S/C22H22FNO4S/c1-14(21(25)24(2)12-15-8-5-4-6-9-15)28-22(26)20-16(13-27-3)19-17(23)10-7-11-18(19)29-20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyISPOHTCBUFZZIM-AWEZNQCLSA-N
MW415.49 g/mol
LogP4.39
Rot. Bonds7

About [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 7736070) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID7736070
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)sc2cccc(F)c12
InChIInChI=1S/C22H22FNO4S/c1-14(21(25)24(2)12-15-8-5-4-6-9-15)28-22(26)20-16(13-27-3)19-17(23)10-7-11-18(19)29-20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyISPOHTCBUFZZIM-AWEZNQCLSA-N
XLogP4.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 7736070) is [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)sc2cccc(F)c12.
What is the InChIKey of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is ISPOHTCBUFZZIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-14(21(25)24(2)12-15-8-5-4-6-9-15)28-22(26)20-16(13-27-3)19-17(23)10-7-11-18(19)29-20/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7736070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).