methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate

C24H27NO2S — CID 18999070

IUPACmethyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate
SMILESCCCCc1nc(SCC)c2ccccc2c1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H27NO2S/c1-4-6-11-22-21(16-17-12-14-18(15-13-17)24(26)27-3)19-9-7-8-10-20(19)23(25-22)28-5-2/h7-10,12-15H,4-6,11,16H2,1-3H3
InChIKeyLQSJGENFSHRQMQ-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.07
Rot. Bonds8

About methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate

methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate (PubChem CID 18999070) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate
PubChem CID18999070
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Namemethyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate
SMILESCCCCc1nc(SCC)c2ccccc2c1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H27NO2S/c1-4-6-11-22-21(16-17-12-14-18(15-13-17)24(26)27-3)19-9-7-8-10-20(19)23(25-22)28-5-2/h7-10,12-15H,4-6,11,16H2,1-3H3
InChIKeyLQSJGENFSHRQMQ-UHFFFAOYSA-N
XLogP6.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate (CID 18999070) is methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate is CCCCc1nc(SCC)c2ccccc2c1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate?
The InChIKey is LQSJGENFSHRQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-4-6-11-22-21(16-17-12-14-18(15-13-17)24(26)27-3)19-9-7-8-10-20(19)23(25-22)28-5-2/h7-10,12-15H,4-6,11,16H2,1-3H3.
What are the key properties of methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate?
methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate has a molecular weight of 393.55 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-butyl-1-ethylsulfanylisoquinolin-4-yl)methyl]benzoate is sourced from PubChem (CID 18999070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).