2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid

C24H23ClN2O4S — CID 71218374

IUPAC2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)csc2cc1Cl
InChIInChI=1S/C24H23ClN2O4S/c1-14-11-27(15(2)10-26(14)12-16-6-4-3-5-7-16)23(29)18-8-17-19(22(28)24(30)31)13-32-21(17)9-20(18)25/h3-9,13-15H,10-12H2,1-2H3,(H,30,31)/t14-,15+/m0/s1
InChIKeySQYHSTOQGVCMLS-LSDHHAIUSA-N
MW470.98 g/mol
LogP4.56
Rot. Bonds5

About 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid

2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid (PubChem CID 71218374) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid
PubChem CID71218374
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid
SMILESC[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)csc2cc1Cl
InChIInChI=1S/C24H23ClN2O4S/c1-14-11-27(15(2)10-26(14)12-16-6-4-3-5-7-16)23(29)18-8-17-19(22(28)24(30)31)13-32-21(17)9-20(18)25/h3-9,13-15H,10-12H2,1-2H3,(H,30,31)/t14-,15+/m0/s1
InChIKeySQYHSTOQGVCMLS-LSDHHAIUSA-N
XLogP4.56
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chlorothieno[3,4-b]pyridin-5-yl]-2-oxoacetic acid
CID 89382371
2-[2-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-3-chlorofuro[3,4-b]pyridin-7-yl]-2-oxoacetic acid
CID 71217965
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
2-[6-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-7-chloro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]-2-oxoacetic acid
CID 89382318
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
2-[3-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-2-chloroimidazo[1,5-a]pyrimidin-6-yl]-2-oxoacetic acid
CID 89382308
1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione
CID 58907991
azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
CID 21043705
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide
CID 59989964
2-[5-[(2S,5R)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 59989960
1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 58863446

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid (CID 71218374) is 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid is C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)O)csc2cc1Cl.
What is the InChIKey of 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid?
The InChIKey is SQYHSTOQGVCMLS-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-14-11-27(15(2)10-26(14)12-16-6-4-3-5-7-16)23(29)18-8-17-19(22(28)24(30)31)13-32-21(17)9-20(18)25/h3-9,13-15H,10-12H2,1-2H3,(H,30,31)/t14-,15+/m0/s1.
What are the key properties of 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid?
2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid has a molecular weight of 470.98 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 71218374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).