7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one

C26H31N3O2S — CID 66885300

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCC1CC(=O)Nc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc21
InChIInChI=1S/C26H31N3O2S/c1-19-17-26(30)27-23-18-20(7-8-21(19)23)31-15-3-2-10-28-11-13-29(14-12-28)24-5-4-6-25-22(24)9-16-32-25/h4-9,16,18-19H,2-3,10-15,17H2,1H3,(H,27,30)
InChIKeyFASXOXVOBCJFBS-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.33
Rot. Bonds7

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66885300) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID66885300
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
SMILESCC1CC(=O)Nc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc21
InChIInChI=1S/C26H31N3O2S/c1-19-17-26(30)27-23-18-20(7-8-21(19)23)31-15-3-2-10-28-11-13-29(14-12-28)24-5-4-6-25-22(24)9-16-32-25/h4-9,16,18-19H,2-3,10-15,17H2,1H3,(H,27,30)
InChIKeyFASXOXVOBCJFBS-UHFFFAOYSA-N
XLogP5.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-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
3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one
CID 5091486
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-[[2-(2-methylsulfanylphenyl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 164615867
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-[(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)-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
8-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-5-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 122172713

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one (CID 66885300) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one is CC1CC(=O)Nc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc21.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is FASXOXVOBCJFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-19-17-26(30)27-23-18-20(7-8-21(19)23)31-15-3-2-10-28-11-13-29(14-12-28)24-5-4-6-25-22(24)9-16-32-25/h4-9,16,18-19H,2-3,10-15,17H2,1H3,(H,27,30).
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 449.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66885300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).