(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one

C17H18N2O2S — CID 51098986

IUPAC(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESCOc1cc(/C=C2\CCc3c(cnn3C)C2=O)ccc1SC
InChIInChI=1S/C17H18N2O2S/c1-19-14-6-5-12(17(20)13(14)10-18-19)8-11-4-7-16(22-3)15(9-11)21-2/h4,7-10H,5-6H2,1-3H3/b12-8+
InChIKeyUNWBQHYGUXENQY-XYOKQWHBSA-N
MW314.41 g/mol
LogP3.36
Rot. Bonds3

About (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one

(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 51098986) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
PubChem CID51098986
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESCOc1cc(/C=C2\CCc3c(cnn3C)C2=O)ccc1SC
InChIInChI=1S/C17H18N2O2S/c1-19-14-6-5-12(17(20)13(14)10-18-19)8-11-4-7-16(22-3)15(9-11)21-2/h4,7-10H,5-6H2,1-3H3/b12-8+
InChIKeyUNWBQHYGUXENQY-XYOKQWHBSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-fluorophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 47037510
(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one
CID 47213484
5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 126806005
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 75532252
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-3H-inden-1-one
CID 76878264
3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid
CID 91648390
(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 55772245
(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 13303059
(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 13303061
5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 71940906
(5E)-5-[(2-fluoro-4-thiophen-2-ylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 75363712
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one (CID 51098986) is (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one is COc1cc(/C=C2\CCc3c(cnn3C)C2=O)ccc1SC.
What is the InChIKey of (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is UNWBQHYGUXENQY-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-19-14-6-5-12(17(20)13(14)10-18-19)8-11-4-7-16(22-3)15(9-11)21-2/h4,7-10H,5-6H2,1-3H3/b12-8+.
What are the key properties of (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 51098986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).