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

C21H23N3O3S — CID 50856865

IUPAC1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(C)n2-c2ccc(OC)cc2)C(=O)N(CC)C1=S
InChIInChI=1S/C21H23N3O3S/c1-5-22-19(25)18(20(26)23(6-2)21(22)28)13-16-8-7-14(3)24(16)15-9-11-17(27-4)12-10-15/h7-13H,5-6H2,1-4H3
InChIKeyMGZWBCXPHQOADI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.17
Rot. Bonds5

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

1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50856865) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID50856865
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(C)n2-c2ccc(OC)cc2)C(=O)N(CC)C1=S
InChIInChI=1S/C21H23N3O3S/c1-5-22-19(25)18(20(26)23(6-2)21(22)28)13-16-8-7-14(3)24(16)15-9-11-17(27-4)12-10-15/h7-13H,5-6H2,1-4H3
InChIKeyMGZWBCXPHQOADI-UHFFFAOYSA-N
XLogP3.17
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.17
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 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50856865) is 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc(C)n2-c2ccc(OC)cc2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MGZWBCXPHQOADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-22-19(25)18(20(26)23(6-2)21(22)28)13-16-8-7-14(3)24(16)15-9-11-17(27-4)12-10-15/h7-13H,5-6H2,1-4H3.
What are the key properties of 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 397.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50856865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).