butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate

C20H19NO4S — CID 174504498

IUPACbutyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c2c(c1O)C(=S)C(c1ccccc1)C=C2
InChIInChI=1S/C20H19NO4S/c1-2-3-11-25-20(24)16-17(22)15-14(19(23)21-16)10-9-13(18(15)26)12-7-5-4-6-8-12/h4-10,13,22H,2-3,11H2,1H3,(H,21,23)
InChIKeyKAZBIJWYMOVUKN-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.57
Rot. Bonds5

About butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate

butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate (PubChem CID 174504498) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate
PubChem CID174504498
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Namebutyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate
SMILESCCCCOC(=O)c1[nH]c(=O)c2c(c1O)C(=S)C(c1ccccc1)C=C2
InChIInChI=1S/C20H19NO4S/c1-2-3-11-25-20(24)16-17(22)15-14(19(23)21-16)10-9-13(18(15)26)12-7-5-4-6-8-12/h4-10,13,22H,2-3,11H2,1H3,(H,21,23)
InChIKeyKAZBIJWYMOVUKN-UHFFFAOYSA-N
XLogP3.57
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 1-bromo-4-hydroxy-6-phenyl-5-sulfanylidene-6H-isoquinoline-3-carboxylate
CID 174518584
(111C)butyl benzoate
CID 11994383
butyl 7-hydroxy-4-oxo-2-phenylsulfanyl-5H-thieno[3,2-c]pyridine-6-carboxylate
CID 67233453
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl 7-[(2-benzyl-1,3-dioxol-4-yl)oxy]-4-hydroxy-1-oxo-2H-isoquinoline-3-carboxylate
CID 67110238
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate?
The IUPAC name of butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate (CID 174504498) is butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate is CCCCOC(=O)c1[nH]c(=O)c2c(c1O)C(=S)C(c1ccccc1)C=C2.
What is the InChIKey of butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate?
The InChIKey is KAZBIJWYMOVUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-2-3-11-25-20(24)16-17(22)15-14(19(23)21-16)10-9-13(18(15)26)12-7-5-4-6-8-12/h4-10,13,22H,2-3,11H2,1H3,(H,21,23).
What are the key properties of butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate?
butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-1-oxo-6-phenyl-5-sulfanylidene-2,6-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 174504498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).