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

C21H20N2O4S — CID 1327293

IUPAC5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N(CC)C1=S
InChIInChI=1S/C21H20N2O4S/c1-4-22-19(25)17(20(26)23(5-2)21(22)28)12-16-10-11-18(27-16)15-8-6-14(7-9-15)13(3)24/h6-12H,4-5H2,1-3H3
InChIKeyQQDSEZACXVUURN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.53
Rot. Bonds5

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

5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1327293) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1327293
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N(CC)C1=S
InChIInChI=1S/C21H20N2O4S/c1-4-22-19(25)17(20(26)23(5-2)21(22)28)12-16-10-11-18(27-16)15-8-6-14(7-9-15)13(3)24/h6-12H,4-5H2,1-3H3
InChIKeyQQDSEZACXVUURN-UHFFFAOYSA-N
XLogP3.53
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
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_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-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1327293) is 5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QQDSEZACXVUURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-4-22-19(25)17(20(26)23(5-2)21(22)28)12-16-10-11-18(27-16)15-8-6-14(7-9-15)13(3)24/h6-12H,4-5H2,1-3H3.
What are the key properties of 5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 396.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1327293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).