1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C17H14N2O5S — CID 1213577

IUPAC1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)c1
InChIInChI=1S/C17H14N2O5S/c1-23-10-5-6-14(24-2)13(8-10)19-16(21)12(15(20)18-17(19)22)9-11-4-3-7-25-11/h3-9H,1-2H3,(H,18,20,22)
InChIKeyATGUXLPBNYPHHP-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.43
Rot. Bonds4

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

1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 1213577) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID1213577
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)c1
InChIInChI=1S/C17H14N2O5S/c1-23-10-5-6-14(24-2)13(8-10)19-16(21)12(15(20)18-17(19)22)9-11-4-3-7-25-11/h3-9H,1-2H3,(H,18,20,22)
InChIKeyATGUXLPBNYPHHP-UHFFFAOYSA-N
XLogP2.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 1213577) is 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cccs3)C2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is ATGUXLPBNYPHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-23-10-5-6-14(24-2)13(8-10)19-16(21)12(15(20)18-17(19)22)9-11-4-3-7-25-11/h3-9H,1-2H3,(H,18,20,22).
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 358.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1213577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).