1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone

C21H27N2O3S+ — CID 9248508

IUPAC1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESCc1cc(C(=O)C[NH+]2CCc3ccccc3C2)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O3S/c1-15-11-20(16(2)23(15)19-8-10-27(25,26)14-19)21(24)13-22-9-7-17-5-3-4-6-18(17)12-22/h3-6,11,19H,7-10,12-14H2,1-2H3/p+1/t19-/m0/s1
InChIKeyWTLLMRXZZWAYMR-IBGZPJMESA-O
MW387.53 g/mol
LogP1.29
Rot. Bonds4

About 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone

1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone (PubChem CID 9248508) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
PubChem CID9248508
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Name1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESCc1cc(C(=O)C[NH+]2CCc3ccccc3C2)c(C)n1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N2O3S/c1-15-11-20(16(2)23(15)19-8-10-27(25,26)14-19)21(24)13-22-9-7-17-5-3-4-6-18(17)12-22/h3-6,11,19H,7-10,12-14H2,1-2H3/p+1/t19-/m0/s1
InChIKeyWTLLMRXZZWAYMR-IBGZPJMESA-O
XLogP1.29
TPSA60.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone with MolForge

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Related Compounds

1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797675
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 26569413
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51193171
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
CID 40875563
(4S)-3'-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41048023
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
2-cyclohexylsulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60588607
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The IUPAC name of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone (CID 9248508) is 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone is Cc1cc(C(=O)C[NH+]2CCc3ccccc3C2)c(C)n1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The InChIKey is WTLLMRXZZWAYMR-IBGZPJMESA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-15-11-20(16(2)23(15)19-8-10-27(25,26)14-19)21(24)13-22-9-7-17-5-3-4-6-18(17)12-22/h3-6,11,19H,7-10,12-14H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone has a molecular weight of 387.53 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone is sourced from PubChem (CID 9248508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).