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

C21H15NO2S — CID 25156421

IUPAC(1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H15NO2S/c1-13-11-17-18(24-21(23)19(17)20(25)22-13)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,25)/b18-12-
InChIKeyHJDSFPOLVAXQEA-PDGQHHTCSA-N
MW345.42 g/mol
LogP5.39
Rot. Bonds2

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

(1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (PubChem CID 25156421) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is (1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
PubChem CID25156421
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name(1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H15NO2S/c1-13-11-17-18(24-21(23)19(17)20(25)22-13)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,25)/b18-12-
InChIKeyHJDSFPOLVAXQEA-PDGQHHTCSA-N
XLogP5.39
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.39
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-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of (1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (CID 25156421) is (1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for (1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for (1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is HJDSFPOLVAXQEA-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H15NO2S/c1-13-11-17-18(24-21(23)19(17)20(25)22-13)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12H,1H3,(H,22,25)/b18-12-.
What are the key properties of (1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
(1Z)-6-methyl-1-[(4-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 345.42 g/mol, XLogP of 5.39, 2 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-phenylphenyl)methylidene]-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 25156421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).