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

C18H16Cl2N2O3S — CID 90484546

IUPAC(1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide
SMILESCN(C)C=O.Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO2S.C3H7NO/c1-7-4-9-12(20-15(19)13(9)14(21)18-7)6-8-2-3-10(16)11(17)5-8;1-4(2)3-5/h2-6H,1H3,(H,18,21);3H,1-2H3/b12-6+;
InChIKeyFQFCVXURKQDRMJ-WXIWBVQFSA-N
MW411.31 g/mol
LogP4.73
Rot. Bonds2

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

(1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide (PubChem CID 90484546) has the molecular formula C18H16Cl2N2O3S and a molecular weight of 411.31 g/mol. Its IUPAC name is (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide.

Molecular Properties

Compound Name(1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide
PubChem CID90484546
Molecular FormulaC18H16Cl2N2O3S
Molecular Weight411.31 g/mol
Exact Mass410.03
IUPAC Name(1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide
SMILESCN(C)C=O.Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO2S.C3H7NO/c1-7-4-9-12(20-15(19)13(9)14(21)18-7)6-8-2-3-10(16)11(17)5-8;1-4(2)3-5/h2-6H,1H3,(H,18,21);3H,1-2H3/b12-6+;
InChIKeyFQFCVXURKQDRMJ-WXIWBVQFSA-N
XLogP4.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.73
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide?
The IUPAC name of (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide (CID 90484546) is (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide.
What is the SMILES notation for (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide?
The canonical SMILES for (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide is CN(C)C=O.Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide?
The InChIKey is FQFCVXURKQDRMJ-WXIWBVQFSA-N. The full InChI is InChI=1S/C15H9Cl2NO2S.C3H7NO/c1-7-4-9-12(20-15(19)13(9)14(21)18-7)6-8-2-3-10(16)11(17)5-8;1-4(2)3-5/h2-6H,1H3,(H,18,21);3H,1-2H3/b12-6+;.
What are the key properties of (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide?
(1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide has a molecular weight of 411.31 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(3,4-dichlorophenyl)methylidene]-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one;N,N-dimethylformamide is sourced from PubChem (CID 90484546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).