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

C16H13NO2S2 — CID 25156420

IUPAC(1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCSc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1
InChIInChI=1S/C16H13NO2S2/c1-9-7-12-13(19-16(18)14(12)15(20)17-9)8-10-3-5-11(21-2)6-4-10/h3-8H,1-2H3,(H,17,20)/b13-8-
InChIKeyAYAGVBNSBFUJBF-JYRVWZFOSA-N
MW315.42 g/mol
LogP4.44
Rot. Bonds2

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

(1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (PubChem CID 25156420) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
PubChem CID25156420
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name(1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCSc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1
InChIInChI=1S/C16H13NO2S2/c1-9-7-12-13(19-16(18)14(12)15(20)17-9)8-10-3-5-11(21-2)6-4-10/h3-8H,1-2H3,(H,17,20)/b13-8-
InChIKeyAYAGVBNSBFUJBF-JYRVWZFOSA-N
XLogP4.44
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-1-(Benzo[b]thiophen-2-ylmethylene)-6-methyl-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 25155591
(Z)-6-Methyl-1-((5-phenylthiophen-2-yl)methylene)-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 25155054
(Z)-1-(4-Fluorobenzylidene)-6-methyl-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 25155057
(Z)-6-Methyl-1-(4-methylbenzylidene)-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 25155059
(Z)-6-Methyl-4-thioxo-1-(4-(trifluoromethyl)benzylidene)-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 25155060
(Z)-1-Benzylidene-6-methyl-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 25156419
(Z)-6-Methyl-1-((5-phenylthiophen-3-yl)methylene)-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 25156690
ethyl 6-(2,3-dihydrothiophen-2-yl)-4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 163832277

Frequently Asked Questions

What is the IUPAC name of (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (CID 25156420) is (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is CSc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1.
What is the InChIKey of (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is AYAGVBNSBFUJBF-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-9-7-12-13(19-16(18)14(12)15(20)17-9)8-10-3-5-11(21-2)6-4-10/h3-8H,1-2H3,(H,17,20)/b13-8-.
What are the key properties of (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
(1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 315.42 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-6-methyl-1-[(4-methylsulfanylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 25156420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).