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

C15H9Cl2NO2S — CID 684846

IUPAC1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)OC2=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO2S/c1-7-4-9-12(20-15(19)13(9)14(21)18-7)6-8-2-3-10(16)11(17)5-8/h2-6H,1H3,(H,18,21)
InChIKeyDOFZPOGIYUVLDR-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.03
Rot. Bonds1

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

1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (PubChem CID 684846) has the molecular formula C15H9Cl2NO2S and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
PubChem CID684846
Molecular FormulaC15H9Cl2NO2S
Molecular Weight338.22 g/mol
Exact Mass336.97
IUPAC Name1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)OC2=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO2S/c1-7-4-9-12(20-15(19)13(9)14(21)18-7)6-8-2-3-10(16)11(17)5-8/h2-6H,1H3,(H,18,21)
InChIKeyDOFZPOGIYUVLDR-UHFFFAOYSA-N
XLogP5.03
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.03
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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Related Compounds

(Z)-1-(4-Chlorobenzylidene)-6-methyl-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 25155058
1-(3,4-Dichloro-benzylidene)-6-methyl-4-thioxo-4,5-dihydro-1H-furo[3,4-c]pyridin-3-one
CID 5371369
1-(2,4-dichlorobenzylidene)-6-methyl-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3(1H)-one
CID 7046156
Ethyl 3-[[2-(3,4-dichlorophenyl)ethanethioyl]amino]but-2-enoate
CID 54259163
1-[(3,4-dichlorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 690387
1-[(2,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
CID 4456367
(1Z)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
CID 5392542
(1Z)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-5H-furo[3,4-c]pyridine-3,4-dione
CID 5393855
(1Z)-1-[(2,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
CID 6114880
1-(3,4-dichlorobenzylidene)-6-methylfuro[3,4-c]pyridine-3,4(1H,5H)-dione
CID 6322431
(1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide
CID 90484546

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (CID 684846) is 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is Cc1cc2c(c(=S)[nH]1)C(=O)OC2=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is DOFZPOGIYUVLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO2S/c1-7-4-9-12(20-15(19)13(9)14(21)18-7)6-8-2-3-10(16)11(17)5-8/h2-6H,1H3,(H,18,21).
What are the key properties of 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 338.22 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 684846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).