(5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C18H16N2O5S — CID 30023122

IUPAC(5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(CN2C(=O)NC(=O)/C(=C\c3cccs3)C2=O)c1
InChIInChI=1S/C18H16N2O5S/c1-24-12-5-6-15(25-2)11(8-12)10-20-17(22)14(16(21)19-18(20)23)9-13-4-3-7-26-13/h3-9H,10H2,1-2H3,(H,19,21,23)/b14-9+
InChIKeyRXIARSBWMFWQJE-NTEUORMPSA-N
MW372.40 g/mol
LogP2.43
Rot. Bonds5

About (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 30023122) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID30023122
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name(5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(CN2C(=O)NC(=O)/C(=C\c3cccs3)C2=O)c1
InChIInChI=1S/C18H16N2O5S/c1-24-12-5-6-15(25-2)11(8-12)10-20-17(22)14(16(21)19-18(20)23)9-13-4-3-7-26-13/h3-9H,10H2,1-2H3,(H,19,21,23)/b14-9+
InChIKeyRXIARSBWMFWQJE-NTEUORMPSA-N
XLogP2.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2272356
(5Z)-1-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5396320
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
1-(2,5-dimethoxyphenyl)-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3848465
(5Z)-1-(2-methoxyethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 21380705
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291603
1-[(4-methoxyphenyl)methyl]-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2870601
(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178158
(5E)-1-benzyl-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345490
1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 886551
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4871632
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 1135453

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 30023122) is (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is COc1ccc(OC)c(CN2C(=O)NC(=O)/C(=C\c3cccs3)C2=O)c1.
What is the InChIKey of (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is RXIARSBWMFWQJE-NTEUORMPSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-24-12-5-6-15(25-2)11(8-12)10-20-17(22)14(16(21)19-18(20)23)9-13-4-3-7-26-13/h3-9H,10H2,1-2H3,(H,19,21,23)/b14-9+.
What are the key properties of (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 372.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(2,5-dimethoxyphenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 30023122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).