[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate

C32H33N3O5S2 — CID 87190867

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)On2c(=O)ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc32)cc1
InChIInChI=1S/C32H33N3O5S2/c1-24-7-12-27(13-8-24)42(37,38)40-35-30-23-26(11-9-25(30)10-14-32(35)36)39-21-3-2-16-33-17-19-34(20-18-33)29-5-4-6-31-28(29)15-22-41-31/h4-15,22-23H,2-3,16-21H2,1H3
InChIKeyYZKOSBHWLQSRJD-UHFFFAOYSA-N
MW603.77 g/mol
LogP5.32
Rot. Bonds10

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate (PubChem CID 87190867) has the molecular formula C32H33N3O5S2 and a molecular weight of 603.77 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate
PubChem CID87190867
Molecular FormulaC32H33N3O5S2
Molecular Weight603.77 g/mol
Exact Mass603.19
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)On2c(=O)ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc32)cc1
InChIInChI=1S/C32H33N3O5S2/c1-24-7-12-27(13-8-24)42(37,38)40-35-30-23-26(11-9-25(30)10-14-32(35)36)39-21-3-2-16-33-17-19-34(20-18-33)29-5-4-6-31-28(29)15-22-41-31/h4-15,22-23H,2-3,16-21H2,1H3
InChIKeyYZKOSBHWLQSRJD-UHFFFAOYSA-N
XLogP5.32
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

calcium [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl phosphate
CID 140666088
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
CID 89435496
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-(cyclopropanecarbonyl)quinolin-2-one
CID 89435589
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 102602660
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-chlorobutyl carbonate
CID 144550110
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl 4-(methylamino)butanoate
CID 123254582
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl tetracosanoate
CID 89435627
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl heptanoate
CID 89435629
1-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N,N-dimethylcarbamate
CID 89435467
14-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxy]-14-oxotetradecanoic acid
CID 150847282
methyl 4-[[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methoxycarbonylamino]butanoate
CID 89435321

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate (CID 87190867) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)On2c(=O)ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc32)cc1.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is YZKOSBHWLQSRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5S2/c1-24-7-12-27(13-8-24)42(37,38)40-35-30-23-26(11-9-25(30)10-14-32(35)36)39-21-3-2-16-33-17-19-34(20-18-33)29-5-4-6-31-28(29)15-22-41-31/h4-15,22-23H,2-3,16-21H2,1H3.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 603.77 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87190867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).