methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate

C17H17FN2O4S — CID 124627373

IUPACmethyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C17H17FN2O4S/c1-9-11-7-10(18)3-4-13(11)25-15(9)17(23)20-6-5-19-16(22)12(20)8-14(21)24-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyOXLNIQPDDCHPNT-LBPRGKRZSA-N
MW364.40 g/mol
LogP1.85
Rot. Bonds3

About methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate

methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 124627373) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
PubChem CID124627373
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Namemethyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1sc2ccc(F)cc2c1C
InChIInChI=1S/C17H17FN2O4S/c1-9-11-7-10(18)3-4-13(11)25-15(9)17(23)20-6-5-19-16(22)12(20)8-14(21)24-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyOXLNIQPDDCHPNT-LBPRGKRZSA-N
XLogP1.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate (CID 124627373) is methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1sc2ccc(F)cc2c1C.
What is the InChIKey of methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is OXLNIQPDDCHPNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-9-11-7-10(18)3-4-13(11)25-15(9)17(23)20-6-5-19-16(22)12(20)8-14(21)24-2/h3-4,7,12H,5-6,8H2,1-2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 364.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 124627373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).