butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate

C20H18BrNO3S — CID 174518584

IUPACbutyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Br)c2c(c1O)C(=S)C(c1ccccc1)C=C2
InChIInChI=1S/C20H18BrNO3S/c1-2-3-11-25-20(24)16-17(23)15-14(19(21)22-16)10-9-13(18(15)26)12-7-5-4-6-8-12/h4-10,13,23H,2-3,11H2,1H3
InChIKeyJGPFHHPVFIGVPE-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.04
Rot. Bonds5

About butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate

butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate (PubChem CID 174518584) has the molecular formula C20H18BrNO3S and a molecular weight of 432.34 g/mol. Its IUPAC name is butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate
PubChem CID174518584
Molecular FormulaC20H18BrNO3S
Molecular Weight432.34 g/mol
Exact Mass431.02
IUPAC Namebutyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1nc(Br)c2c(c1O)C(=S)C(c1ccccc1)C=C2
InChIInChI=1S/C20H18BrNO3S/c1-2-3-11-25-20(24)16-17(23)15-14(19(21)22-16)10-9-13(18(15)26)12-7-5-4-6-8-12/h4-10,13,23H,2-3,11H2,1H3
InChIKeyJGPFHHPVFIGVPE-UHFFFAOYSA-N
XLogP5.04
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate
CID 174504498
butyl 1-bromo-7-butoxy-4-hydroxyisoquinoline-3-carboxylate
CID 86014546
butyl 1-bromo-7-chloro-4-hydroxyisoquinoline-3-carboxylate
CID 86014560
butyl 5-(benzylamino)-6-bromo-3-methylpyrazine-2-carboxylate
CID 91884472
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
(111C)butyl benzoate
CID 11994383
butyl 3-bromopyridine-2-carboxylate
CID 107519649
butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
CID 86014617

Frequently Asked Questions

What is the IUPAC name of butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate?
The IUPAC name of butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate (CID 174518584) is butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate.
What is the SMILES notation for butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate?
The canonical SMILES for butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate is CCCCOC(=O)c1nc(Br)c2c(c1O)C(=S)C(c1ccccc1)C=C2.
What is the InChIKey of butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate?
The InChIKey is JGPFHHPVFIGVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3S/c1-2-3-11-25-20(24)16-17(23)15-14(19(21)22-16)10-9-13(18(15)26)12-7-5-4-6-8-12/h4-10,13,23H,2-3,11H2,1H3.
What are the key properties of butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate?
butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate has a molecular weight of 432.34 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate is sourced from PubChem (CID 174518584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).