4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one

C20H23N3O4S2 — CID 71189061

IUPAC4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one
SMILESCn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)C3=CCCS3)CC2)c2ccccc21
InChIInChI=1S/C20H23N3O4S2/c1-21-15-7-4-3-6-14(15)17(18(20(21)25)29(2,26)27)22-9-11-23(12-10-22)19(24)16-8-5-13-28-16/h3-4,6-8H,5,9-13H2,1-2H3
InChIKeyZPSSONUTCCRFLT-UHFFFAOYSA-N
MW433.56 g/mol
LogP1.61
Rot. Bonds3

About 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one

4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one (PubChem CID 71189061) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one.

Molecular Properties

Compound Name4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one
PubChem CID71189061
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one
SMILESCn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)C3=CCCS3)CC2)c2ccccc21
InChIInChI=1S/C20H23N3O4S2/c1-21-15-7-4-3-6-14(15)17(18(20(21)25)29(2,26)27)22-9-11-23(12-10-22)19(24)16-8-5-13-28-16/h3-4,6-8H,5,9-13H2,1-2H3
InChIKeyZPSSONUTCCRFLT-UHFFFAOYSA-N
XLogP1.61
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-3-methylsulfonyl-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543771
4-(4-benzoylpiperazin-1-yl)-1-methyl-3-methylsulfonylquinolin-2-one;N-[4-(4-benzoylpiperazin-1-yl)-1-methyl-2-oxoquinolin-3-yl]benzenesulfonamide;methane;4-methyl-N-[1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]benzenesulfonamide;N-[1-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-3-yl]benzenesulfonamide
CID 157103416
4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 58799197
azane;1-methyl-4-[4-[4-(methylamino)-1,2,5-thiadiazole-3-carbonyl]piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 162314700
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinolin-3-yl]-4-methylbenzenesulfonamide;methane
CID 161069610
azane;4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one;chloromethane
CID 161362811
1-methyl-3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
CID 23543785
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 23543816
ethyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158967895
ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate
CID 23543991
(1,2-dimethylindol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809906
1,3-dimethyl-4-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)quinolin-2-one
CID 167986126

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one?
The IUPAC name of 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one (CID 71189061) is 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one.
What is the SMILES notation for 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one?
The canonical SMILES for 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one is Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)C3=CCCS3)CC2)c2ccccc21.
What is the InChIKey of 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one?
The InChIKey is ZPSSONUTCCRFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-21-15-7-4-3-6-14(15)17(18(20(21)25)29(2,26)27)22-9-11-23(12-10-22)19(24)16-8-5-13-28-16/h3-4,6-8H,5,9-13H2,1-2H3.
What are the key properties of 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one?
4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one has a molecular weight of 433.56 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydrothiophene-5-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one is sourced from PubChem (CID 71189061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).