decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate

C25H33ClN2O4S — CID 17093847

IUPACdecyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C25H33ClN2O4S/c1-2-3-4-5-6-7-8-11-16-32-21(29)17-19-24(30)27-14-15-28(19)25(31)23-22(26)18-12-9-10-13-20(18)33-23/h9-10,12-13,19H,2-8,11,14-17H2,1H3,(H,27,30)
InChIKeyHPCPDEWYBUDFTF-UHFFFAOYSA-N
MW493.07 g/mol
LogP5.57
Rot. Bonds12

About decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate

decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17093847) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17093847
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Namedecyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C25H33ClN2O4S/c1-2-3-4-5-6-7-8-11-16-32-21(29)17-19-24(30)27-14-15-28(19)25(31)23-22(26)18-12-9-10-13-20(18)33-23/h9-10,12-13,19H,2-8,11,14-17H2,1H3,(H,27,30)
InChIKeyHPCPDEWYBUDFTF-UHFFFAOYSA-N
XLogP5.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[1-(2-methylbenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073625
dodecyl 2-[3-oxo-1-(phenothiazine-10-carbonyl)piperazin-2-yl]acetate
CID 17086378
decyl 2-[1-(2-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2236757
decyl 2-[1-[3-(2-chlorophenyl)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17179058
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate (CID 17093847) is decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is HPCPDEWYBUDFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-2-3-4-5-6-7-8-11-16-32-21(29)17-19-24(30)27-14-15-28(19)25(31)23-22(26)18-12-9-10-13-20(18)33-23/h9-10,12-13,19H,2-8,11,14-17H2,1H3,(H,27,30).
What are the key properties of decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 493.07 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17093847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).