butyl 7-phenylsulfanylisoquinoline-1-carboxylate

C20H19NO2S — CID 174694977

IUPACbutyl 7-phenylsulfanylisoquinoline-1-carboxylate
SMILESCCCCOC(=O)c1nccc2ccc(Sc3ccccc3)cc12
InChIInChI=1S/C20H19NO2S/c1-2-3-13-23-20(22)19-18-14-17(10-9-15(18)11-12-21-19)24-16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3
InChIKeyCEYMYRXQICGGEV-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.34
Rot. Bonds6

About butyl 7-phenylsulfanylisoquinoline-1-carboxylate

butyl 7-phenylsulfanylisoquinoline-1-carboxylate (PubChem CID 174694977) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is butyl 7-phenylsulfanylisoquinoline-1-carboxylate.

Molecular Properties

Compound Namebutyl 7-phenylsulfanylisoquinoline-1-carboxylate
PubChem CID174694977
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Namebutyl 7-phenylsulfanylisoquinoline-1-carboxylate
SMILESCCCCOC(=O)c1nccc2ccc(Sc3ccccc3)cc12
InChIInChI=1S/C20H19NO2S/c1-2-3-13-23-20(22)19-18-14-17(10-9-15(18)11-12-21-19)24-16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3
InChIKeyCEYMYRXQICGGEV-UHFFFAOYSA-N
XLogP5.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 5-hydroxyisoquinoline-1-carboxylate
CID 19897480
butyl 3-bromopyridine-2-carboxylate
CID 107519649
butyl 4-amino-3-(borinin-2-yl)pyridine-2-carboxylate
CID 174474954
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
dibutyl benzene-1,2-dicarboxylate
CID 69108201
propyl 3-hydroxypyridine-2-carboxylate
CID 60923594
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
4-hexoxycarbonyl-3-methoxypyridine-2-carboxylic acid
CID 139664804
butyl quinoline-3-carboxylate
CID 54753708

Frequently Asked Questions

What is the IUPAC name of butyl 7-phenylsulfanylisoquinoline-1-carboxylate?
The IUPAC name of butyl 7-phenylsulfanylisoquinoline-1-carboxylate (CID 174694977) is butyl 7-phenylsulfanylisoquinoline-1-carboxylate.
What is the SMILES notation for butyl 7-phenylsulfanylisoquinoline-1-carboxylate?
The canonical SMILES for butyl 7-phenylsulfanylisoquinoline-1-carboxylate is CCCCOC(=O)c1nccc2ccc(Sc3ccccc3)cc12.
What is the InChIKey of butyl 7-phenylsulfanylisoquinoline-1-carboxylate?
The InChIKey is CEYMYRXQICGGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-2-3-13-23-20(22)19-18-14-17(10-9-15(18)11-12-21-19)24-16-7-5-4-6-8-16/h4-12,14H,2-3,13H2,1H3.
What are the key properties of butyl 7-phenylsulfanylisoquinoline-1-carboxylate?
butyl 7-phenylsulfanylisoquinoline-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-phenylsulfanylisoquinoline-1-carboxylate is sourced from PubChem (CID 174694977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).