[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate

C28H31N3O5S — CID 89435243

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate
SMILESO=C(CO)OCOc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1
InChIInChI=1S/C28H31N3O5S/c32-19-28(33)36-20-35-27-9-7-21-6-8-22(18-24(21)29-27)34-16-2-1-11-30-12-14-31(15-13-30)25-4-3-5-26-23(25)10-17-37-26/h3-10,17-18,32H,1-2,11-16,19-20H2
InChIKeyYCOIXXSZUVESJX-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.30
Rot. Bonds11

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate (PubChem CID 89435243) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate
PubChem CID89435243
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate
SMILESO=C(CO)OCOc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1
InChIInChI=1S/C28H31N3O5S/c32-19-28(33)36-20-35-27-9-7-21-6-8-22(18-24(21)29-27)34-16-2-1-11-30-12-14-31(15-13-30)25-4-3-5-26-23(25)10-17-37-26/h3-10,17-18,32H,1-2,11-16,19-20H2
InChIKeyYCOIXXSZUVESJX-UHFFFAOYSA-N
XLogP4.30
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate with MolForge

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Launch Full Analysis

Related Compounds

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate
CID 121275605
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] acetate;molecular hydrogen
CID 144550125
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] piperidine-1-carboxylate
CID 89435244
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] octadeca-9,12,15-trienoate
CID 123925026
2-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]-2-phenylacetic acid
CID 138676872
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
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-(cyclopropanecarbonyl)quinolin-2-one
CID 89435589
[7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate
CID 89435526
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
CID 89435496

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate (CID 89435243) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate is O=C(CO)OCOc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate?
The InChIKey is YCOIXXSZUVESJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c32-19-28(33)36-20-35-27-9-7-21-6-8-22(18-24(21)29-27)34-16-2-1-11-30-12-14-31(15-13-30)25-4-3-5-26-23(25)10-17-37-26/h3-10,17-18,32H,1-2,11-16,19-20H2.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl 2-hydroxyacetate has a molecular weight of 521.64 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 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]quinolin-2-yl]oxymethyl 2-hydroxyacetate is sourced from PubChem (CID 89435243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).