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

C32H33N3O2S — CID 134391636

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline
SMILESc1ccc(COc2ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc3n2)cc1
InChIInChI=1S/C32H33N3O2S/c1-2-7-25(8-3-1)24-37-32-14-12-26-11-13-27(23-29(26)33-32)36-21-5-4-16-34-17-19-35(20-18-34)30-9-6-10-31-28(30)15-22-38-31/h1-3,6-15,22-23H,4-5,16-21,24H2
InChIKeyGXQCLFFWXDPSPS-UHFFFAOYSA-N
MW523.70 g/mol
LogP7.01
Rot. Bonds10

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

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline (PubChem CID 134391636) has the molecular formula C32H33N3O2S and a molecular weight of 523.70 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline
PubChem CID134391636
Molecular FormulaC32H33N3O2S
Molecular Weight523.70 g/mol
Exact Mass523.23
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline
SMILESc1ccc(COc2ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc3n2)cc1
InChIInChI=1S/C32H33N3O2S/c1-2-7-25(8-3-1)24-37-32-14-12-26-11-13-27(23-29(26)33-32)36-21-5-4-16-34-17-19-35(20-18-34)30-9-6-10-31-28(30)15-22-38-31/h1-3,6-15,22-23H,4-5,16-21,24H2
InChIKeyGXQCLFFWXDPSPS-UHFFFAOYSA-N
XLogP7.01
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline (CID 134391636) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline is c1ccc(COc2ccc3ccc(OCCCCN4CCN(c5cccc6sccc56)CC4)cc3n2)cc1.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline?
The InChIKey is GXQCLFFWXDPSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O2S/c1-2-7-25(8-3-1)24-37-32-14-12-26-11-13-27(23-29(26)33-32)36-21-5-4-16-34-17-19-35(20-18-34)30-9-6-10-31-28(30)15-22-38-31/h1-3,6-15,22-23H,4-5,16-21,24H2.
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline has a molecular weight of 523.70 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-phenylmethoxyquinoline is sourced from PubChem (CID 134391636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).