6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one

C24H27N3O2S — CID 11978817

IUPAC6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1
InChIInChI=1S/C24H27N3O2S/c28-24-8-5-18-17-19(6-7-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23/h1,3-4,6-7,9,16-17H,2,5,8,10-15H2,(H,25,28)
InChIKeySVNKBCHDVYMMAY-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.38
Rot. Bonds6

About 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 11978817) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID11978817
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1
InChIInChI=1S/C24H27N3O2S/c28-24-8-5-18-17-19(6-7-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23/h1,3-4,6-7,9,16-17H,2,5,8,10-15H2,(H,25,28)
InChIKeySVNKBCHDVYMMAY-UHFFFAOYSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

Brexpiprazole
CID 11978813
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978936
4-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
CID 162646896
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978937
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11857245
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978815
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-2H-isoquinolin-1-one
CID 11978940
7-[(E)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968726
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
CID 66885300
7-[4-[4-(1-benzothiophen-4-yl)-2-methylpiperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 122172690
1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
CID 122172706

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one (CID 11978817) is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2N1.
What is the InChIKey of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is SVNKBCHDVYMMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-24-8-5-18-17-19(6-7-21(18)25-24)29-15-2-10-26-11-13-27(14-12-26)22-3-1-4-23-20(22)9-16-30-23/h1,3-4,6-7,9,16-17H,2,5,8,10-15H2,(H,25,28).
What are the key properties of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 421.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 11978817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).