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

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

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Related Compounds

methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
(5-fluoro-3-methyl-1-benzothiophen-2-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470846
methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2236757
methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927027
methyl 2-[1-(3-chloro-4,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 43011903
methyl 2-[1-[2-(4-fluorophenoxy)ethyl]-3-oxopiperazin-2-yl]acetate
CID 47010477
methyl 2-[(2S)-1-[(2S)-2-(4-methylphenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 94182170
methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 56873399
methyl 2-[1-(indolizine-3-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 162634981

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).