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

C23H18N2O5S — CID 4143671

IUPAC1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)C(=Cc3cccs3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H18N2O5S/c1-29-17-9-5-15(6-10-17)24-21(26)20(14-19-4-3-13-31-19)22(27)25(23(24)28)16-7-11-18(30-2)12-8-16/h3-14H,1-2H3
InChIKeyRLYURVDTFANBKB-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.35
Rot. Bonds5

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

1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 4143671) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID4143671
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)C(=Cc3cccs3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C23H18N2O5S/c1-29-17-9-5-15(6-10-17)24-21(26)20(14-19-4-3-13-31-19)22(27)25(23(24)28)16-7-11-18(30-2)12-8-16/h3-14H,1-2H3
InChIKeyRLYURVDTFANBKB-UHFFFAOYSA-N
XLogP4.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
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 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 4143671) is 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)C(=Cc3cccs3)C(=O)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is RLYURVDTFANBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-29-17-9-5-15(6-10-17)24-21(26)20(14-19-4-3-13-31-19)22(27)25(23(24)28)16-7-11-18(30-2)12-8-16/h3-14H,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 434.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4143671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).