methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C17H16ClN3O4S2 — CID 2236757

IUPACmethyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H16ClN3O4S2/c1-25-12(22)8-10-15(23)19-6-7-21(10)17(26)20-16(24)14-13(18)9-4-2-3-5-11(9)27-14/h2-5,10H,6-8H2,1H3,(H,19,23)(H,20,24,26)/t10-/m0/s1
InChIKeyADOLTVMTEATKJU-JTQLQIEISA-N
MW425.92 g/mol
LogP1.93
Rot. Bonds3

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

methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2236757) has the molecular formula C17H16ClN3O4S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2236757
Molecular FormulaC17H16ClN3O4S2
Molecular Weight425.92 g/mol
Exact Mass425.03
IUPAC Namemethyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H16ClN3O4S2/c1-25-12(22)8-10-15(23)19-6-7-21(10)17(26)20-16(24)14-13(18)9-4-2-3-5-11(9)27-14/h2-5,10H,6-8H2,1H3,(H,19,23)(H,20,24,26)/t10-/m0/s1
InChIKeyADOLTVMTEATKJU-JTQLQIEISA-N
XLogP1.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4941097
methyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 2983718
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340
methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 7393662
decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093847
methyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927027
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959366
methyl 2-[(2S)-1-(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 124627373
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 2236757) is methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is ADOLTVMTEATKJU-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClN3O4S2/c1-25-12(22)8-10-15(23)19-6-7-21(10)17(26)20-16(24)14-13(18)9-4-2-3-5-11(9)27-14/h2-5,10H,6-8H2,1H3,(H,19,23)(H,20,24,26)/t10-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 425.92 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2236757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).