6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one

C18H21N3O3S2 — CID 110640837

IUPAC6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)s1
InChIInChI=1S/C18H21N3O3S2/c1-13-2-7-18(25-13)26(23,24)21-10-8-20(9-11-21)15-4-5-16-14(12-15)3-6-17(22)19-16/h2,4-5,7,12H,3,6,8-11H2,1H3,(H,19,22)
InChIKeyQSIXUQVICNUODB-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.45
Rot. Bonds3

About 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one

6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 110640837) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID110640837
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)s1
InChIInChI=1S/C18H21N3O3S2/c1-13-2-7-18(25-13)26(23,24)21-10-8-20(9-11-21)15-4-5-16-14(12-15)3-6-17(22)19-16/h2,4-5,7,12H,3,6,8-11H2,1H3,(H,19,22)
InChIKeyQSIXUQVICNUODB-UHFFFAOYSA-N
XLogP2.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 110642512
6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 110640841
1-(4-ethylphenyl)-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 113075955
6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 26539800
6-[4-[(E)-but-2-enyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13236323
6-(4-aminopiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 14627677
6-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122339407
6-(4-ethylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8512292
6-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122342567
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 7359204
6-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 122334820
6-[4-(4-ethylbenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 15789043

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one (CID 110640837) is 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one is Cc1ccc(S(=O)(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)s1.
What is the InChIKey of 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QSIXUQVICNUODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-13-2-7-18(25-13)26(23,24)21-10-8-20(9-11-21)15-4-5-16-14(12-15)3-6-17(22)19-16/h2,4-5,7,12H,3,6,8-11H2,1H3,(H,19,22).
What are the key properties of 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 391.52 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 110640837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).