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

C33H31N3O2S2 — CID 169434962

IUPAC7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCN3CCN(c4cccc5sc(-c6cccc7sccc67)cc45)CC3)cc2[nH]1
InChIInChI=1S/C33H31N3O2S2/c37-33-12-10-23-9-11-24(21-28(23)34-33)38-19-2-1-14-35-15-17-36(18-16-35)29-6-4-8-31-27(29)22-32(40-31)25-5-3-7-30-26(25)13-20-39-30/h3-13,20-22H,1-2,14-19H2,(H,34,37)
InChIKeyVJMGPLYFEPJVMF-UHFFFAOYSA-N
MW565.76 g/mol
LogP7.61
Rot. Bonds8

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

7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one (PubChem CID 169434962) has the molecular formula C33H31N3O2S2 and a molecular weight of 565.76 g/mol. Its IUPAC name is 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
PubChem CID169434962
Molecular FormulaC33H31N3O2S2
Molecular Weight565.76 g/mol
Exact Mass565.19
IUPAC Name7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCN3CCN(c4cccc5sc(-c6cccc7sccc67)cc45)CC3)cc2[nH]1
InChIInChI=1S/C33H31N3O2S2/c37-33-12-10-23-9-11-24(21-28(23)34-33)38-19-2-1-14-35-15-17-36(18-16-35)29-6-4-8-31-27(29)22-32(40-31)25-5-3-7-30-26(25)13-20-39-30/h3-13,20-22H,1-2,14-19H2,(H,34,37)
InChIKeyVJMGPLYFEPJVMF-UHFFFAOYSA-N
XLogP7.61
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
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]-3-methyl-1H-quinolin-2-one
CID 24968721
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;cyclohexylmethylcarbamic acid
CID 71295456
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;(2R,3S)-3-formyloxy-2,3-dihydroxypropanoic acid
CID 161471650
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1-hydroxybutoxy]-1H-quinolin-2-one
CID 134391639
N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
CID 141457591
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
CID 171381227
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
8-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 134148608
1-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine;7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one;7-(4-chlorobutoxy)-1H-quinolin-2-one;methane
CID 160792277
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one (CID 169434962) is 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one is O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sc(-c6cccc7sccc67)cc45)CC3)cc2[nH]1.
What is the InChIKey of 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one?
The InChIKey is VJMGPLYFEPJVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2S2/c37-33-12-10-23-9-11-24(21-28(23)34-33)38-19-2-1-14-35-15-17-36(18-16-35)29-6-4-8-31-27(29)22-32(40-31)25-5-3-7-30-26(25)13-20-39-30/h3-13,20-22H,1-2,14-19H2,(H,34,37).
What are the key properties of 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one?
7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one has a molecular weight of 565.76 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[2-(1-benzothiophen-4-yl)-1-benzothiophen-4-yl]piperazin-1-yl]butoxy]-1H-quinolin-2-one is sourced from PubChem (CID 169434962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).