5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H10N2O4S — CID 73389363

IUPAC5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CC(=O)c1cccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c1
InChIInChI=1S/C18H10N2O4S/c1-2-14(21)10-4-3-5-11(8-10)15-7-6-12(24-15)9-13-16(22)19-18(25)20-17(13)23/h1,3-9H,(H2,19,20,22,23,25)
InChIKeyDUXSMWLNVXKWEA-UHFFFAOYSA-N
MW350.36 g/mol
LogP1.68
Rot. Bonds3

About 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 73389363) has the molecular formula C18H10N2O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID73389363
Molecular FormulaC18H10N2O4S
Molecular Weight350.36 g/mol
Exact Mass350.04
IUPAC Name5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#CC(=O)c1cccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c1
InChIInChI=1S/C18H10N2O4S/c1-2-14(21)10-4-3-5-11(8-10)15-7-6-12(24-15)9-13-16(22)19-18(25)20-17(13)23/h1,3-9H,(H2,19,20,22,23,25)
InChIKeyDUXSMWLNVXKWEA-UHFFFAOYSA-N
XLogP1.68
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 73389363) is 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C#CC(=O)c1cccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c1.
What is the InChIKey of 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DUXSMWLNVXKWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4S/c1-2-14(21)10-4-3-5-11(8-10)15-7-6-12(24-15)9-13-16(22)19-18(25)20-17(13)23/h1,3-9H,(H2,19,20,22,23,25).
What are the key properties of 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 350.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 73389363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).