(1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one

C13H9NO3S — CID 15212296

IUPAC(1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccco1
InChIInChI=1S/C13H9NO3S/c1-7-5-9-10(6-8-3-2-4-16-8)17-13(15)11(9)12(18)14-7/h2-6H,1H3,(H,14,18)/b10-6-
InChIKeyJUGQKAPLLYUFNZ-POHAHGRESA-N
MW259.29 g/mol
LogP3.31
Rot. Bonds1

About (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one

(1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (PubChem CID 15212296) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
PubChem CID15212296
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name(1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccco1
InChIInChI=1S/C13H9NO3S/c1-7-5-9-10(6-8-3-2-4-16-8)17-13(15)11(9)12(18)14-7/h2-6H,1H3,(H,14,18)/b10-6-
InChIKeyJUGQKAPLLYUFNZ-POHAHGRESA-N
XLogP3.31
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (CID 15212296) is (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccco1.
What is the InChIKey of (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is JUGQKAPLLYUFNZ-POHAHGRESA-N. The full InChI is InChI=1S/C13H9NO3S/c1-7-5-9-10(6-8-3-2-4-16-8)17-13(15)11(9)12(18)14-7/h2-6H,1H3,(H,14,18)/b10-6-.
What are the key properties of (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
(1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 259.29 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(furan-2-ylmethylidene)-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 15212296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).