5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

C19H21Cl2N3O2S — CID 46936098

IUPAC5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(CC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)CCC2S1
InChIInChI=1S/C19H21Cl2N3O2S/c20-14-2-1-3-15(19(14)21)23-6-8-24(9-7-23)17(25)12-22-5-4-16-13(11-22)10-18(26)27-16/h1-3,10,16H,4-9,11-12H2
InChIKeyBPIACYOTXCWOHJ-UHFFFAOYSA-N
MW426.37 g/mol
LogP2.92
Rot. Bonds3

About 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (PubChem CID 46936098) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
PubChem CID46936098
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC Name5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(CC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)CCC2S1
InChIInChI=1S/C19H21Cl2N3O2S/c20-14-2-1-3-15(19(14)21)23-6-8-24(9-7-23)17(25)12-22-5-4-16-13(11-22)10-18(26)27-16/h1-3,10,16H,4-9,11-12H2
InChIKeyBPIACYOTXCWOHJ-UHFFFAOYSA-N
XLogP2.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one 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

5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 46936100
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethanone
CID 57442804
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]cyclohexan-1-one
CID 175603562
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069399
[4-(2,3-dichlorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113080481
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 16909259
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 142773095
methyl 1-[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 55353705
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 55684386
3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 71798084

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The IUPAC name of 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (CID 46936098) is 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.
What is the SMILES notation for 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The canonical SMILES for 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is O=C1C=C2CN(CC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)CCC2S1.
What is the InChIKey of 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The InChIKey is BPIACYOTXCWOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c20-14-2-1-3-15(19(14)21)23-6-8-24(9-7-23)17(25)12-22-5-4-16-13(11-22)10-18(26)27-16/h1-3,10,16H,4-9,11-12H2.
What are the key properties of 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one has a molecular weight of 426.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 46936098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).