5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H25N3O3S — CID 3613212

IUPAC5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)C(=Cc3cc(C)n(CC4CCCO4)c3C)C(=O)NC2=S)c1
InChIInChI=1S/C23H25N3O3S/c1-14-6-4-7-18(10-14)26-22(28)20(21(27)24-23(26)30)12-17-11-15(2)25(16(17)3)13-19-8-5-9-29-19/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,24,27,30)
InChIKeyFGOZTRCJPDXUPC-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.42
Rot. Bonds4

About 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3613212) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3613212
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(N2C(=O)C(=Cc3cc(C)n(CC4CCCO4)c3C)C(=O)NC2=S)c1
InChIInChI=1S/C23H25N3O3S/c1-14-6-4-7-18(10-14)26-22(28)20(21(27)24-23(26)30)12-17-11-15(2)25(16(17)3)13-19-8-5-9-29-19/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,24,27,30)
InChIKeyFGOZTRCJPDXUPC-UHFFFAOYSA-N
XLogP3.42
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126212006
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3786922
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1314564
3-[2,5-dimethyl-3-[[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoic acid
CID 1018595
(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1355287
methyl 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 4524071
5-[(1-methylindol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1410188
(5Z)-1-(2,5-dimethylphenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242821
(5E)-5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50874287
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 75572457
3-[5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3506742

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3613212) is 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)C(=Cc3cc(C)n(CC4CCCO4)c3C)C(=O)NC2=S)c1.
What is the InChIKey of 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FGOZTRCJPDXUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-14-6-4-7-18(10-14)26-22(28)20(21(27)24-23(26)30)12-17-11-15(2)25(16(17)3)13-19-8-5-9-29-19/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,24,27,30).
What are the key properties of 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 423.54 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3613212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).