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

C28H30IN3O3S — CID 121275605

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate
SMILESCC(I)C(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1
InChIInChI=1S/C28H30IN3O3S/c1-20(29)28(33)35-27-10-8-21-7-9-22(19-24(21)30-27)34-17-3-2-12-31-13-15-32(16-14-31)25-5-4-6-26-23(25)11-18-36-26/h4-11,18-20H,2-3,12-17H2,1H3
InChIKeyRTBULYBBEDSCFS-UHFFFAOYSA-N
MW615.54 g/mol
LogP6.16
Rot. Bonds9

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

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate (PubChem CID 121275605) has the molecular formula C28H30IN3O3S and a molecular weight of 615.54 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate
PubChem CID121275605
Molecular FormulaC28H30IN3O3S
Molecular Weight615.54 g/mol
Exact Mass615.11
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate
SMILESCC(I)C(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1
InChIInChI=1S/C28H30IN3O3S/c1-20(29)28(33)35-27-10-8-21-7-9-22(19-24(21)30-27)34-17-3-2-12-31-13-15-32(16-14-31)25-5-4-6-26-23(25)11-18-36-26/h4-11,18-20H,2-3,12-17H2,1H3
InChIKeyRTBULYBBEDSCFS-UHFFFAOYSA-N
XLogP6.16
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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]oxymethyl 2-hydroxyacetate
CID 89435243
[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]quinolin-2-yl] octadeca-9,12,15-trienoate
CID 123925026
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
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
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
1-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N,N-dimethylcarbamate
CID 89435467
quinolin-2-yl 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]octadecanoate
CID 121348484
[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] 2-iodopropanoate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate (CID 121275605) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate is CC(I)C(=O)Oc1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2n1.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate?
The InChIKey is RTBULYBBEDSCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30IN3O3S/c1-20(29)28(33)35-27-10-8-21-7-9-22(19-24(21)30-27)34-17-3-2-12-31-13-15-32(16-14-31)25-5-4-6-26-23(25)11-18-36-26/h4-11,18-20H,2-3,12-17H2,1H3.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate has a molecular weight of 615.54 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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] 2-iodopropanoate is sourced from PubChem (CID 121275605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).