(1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one

C16H13NO2S — CID 25155059

IUPAC(1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1
InChIInChI=1S/C16H13NO2S/c1-9-3-5-11(6-4-9)8-13-12-7-10(2)17-15(20)14(12)16(18)19-13/h3-8H,1-2H3,(H,17,20)/b13-8-
InChIKeyJSXCUZINASZNGU-JYRVWZFOSA-N
MW283.35 g/mol
LogP4.03
Rot. Bonds1

About (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one

(1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (PubChem CID 25155059) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
PubChem CID25155059
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1
InChIInChI=1S/C16H13NO2S/c1-9-3-5-11(6-4-9)8-13-12-7-10(2)17-15(20)14(12)16(18)19-13/h3-8H,1-2H3,(H,17,20)/b13-8-
InChIKeyJSXCUZINASZNGU-JYRVWZFOSA-N
XLogP4.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_J(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (CID 25155059) is (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is Cc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1.
What is the InChIKey of (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is JSXCUZINASZNGU-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-9-3-5-11(6-4-9)8-13-12-7-10(2)17-15(20)14(12)16(18)19-13/h3-8H,1-2H3,(H,17,20)/b13-8-.
What are the key properties of (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
(1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 283.35 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-6-methyl-1-[(4-methylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 25155059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).