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

C20H23Cl2N3O2S — CID 46936100

IUPAC5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(CCC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)CCC2S1
InChIInChI=1S/C20H23Cl2N3O2S/c21-15-2-1-3-16(20(15)22)24-8-10-25(11-9-24)18(26)5-7-23-6-4-17-14(13-23)12-19(27)28-17/h1-3,12,17H,4-11,13H2
InChIKeyVKLKPNCDCBEAJN-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.31
Rot. Bonds4

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

5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (PubChem CID 46936100) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
PubChem CID46936100
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC Name5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESO=C1C=C2CN(CCC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)CCC2S1
InChIInChI=1S/C20H23Cl2N3O2S/c21-15-2-1-3-16(20(15)22)24-8-10-25(11-9-24)18(26)5-7-23-6-4-17-14(13-23)12-19(27)28-17/h1-3,12,17H,4-11,13H2
InChIKeyVKLKPNCDCBEAJN-UHFFFAOYSA-N
XLogP3.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 46936098
5-[4-(2,3-dichlorophenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069399
3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029331
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]cyclohexan-1-one
CID 175603562
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethanone
CID 57442804
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 170722026
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 55684386
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 142773095
[4-(2,3-dichlorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113080481
3-[4-(2,3-dichlorophenyl)piperazine-1-carbonyl]-1,4-thiazepan-5-one
CID 71798084
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014531

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The IUPAC name of 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (CID 46936100) is 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.
What is the SMILES notation for 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The canonical SMILES for 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is O=C1C=C2CN(CCC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)CCC2S1.
What is the InChIKey of 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The InChIKey is VKLKPNCDCBEAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c21-15-2-1-3-16(20(15)22)24-8-10-25(11-9-24)18(26)5-7-23-6-4-17-14(13-23)12-19(27)28-17/h1-3,12,17H,4-11,13H2.
What are the key properties of 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one has a molecular weight of 440.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 46936100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).