5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

C26H26N4O6S2 — CID 90059143

IUPAC5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(C=C4C(=O)N(CC)C(=O)N(CC)C4=O)s3)s2)C(=O)N(CC)C1=O
InChIInChI=1S/C26H26N4O6S2/c1-5-27-21(31)17(22(32)28(6-2)25(27)35)13-15-9-11-19(37-15)20-12-10-16(38-20)14-18-23(33)29(7-3)26(36)30(8-4)24(18)34/h9-14H,5-8H2,1-4H3
InChIKeyDMPCMICEXCBHPC-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.90
Rot. Bonds7

About 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 90059143) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID90059143
Molecular FormulaC26H26N4O6S2
Molecular Weight554.65 g/mol
Exact Mass554.13
IUPAC Name5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=Cc2ccc(-c3ccc(C=C4C(=O)N(CC)C(=O)N(CC)C4=O)s3)s2)C(=O)N(CC)C1=O
InChIInChI=1S/C26H26N4O6S2/c1-5-27-21(31)17(22(32)28(6-2)25(27)35)13-15-9-11-19(37-15)20-12-10-16(38-20)14-18-23(33)29(7-3)26(36)30(8-4)24(18)34/h9-14H,5-8H2,1-4H3
InChIKeyDMPCMICEXCBHPC-UHFFFAOYSA-N
XLogP3.90
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (CID 90059143) is 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(=Cc2ccc(-c3ccc(C=C4C(=O)N(CC)C(=O)N(CC)C4=O)s3)s2)C(=O)N(CC)C1=O.
What is the InChIKey of 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is DMPCMICEXCBHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c1-5-27-21(31)17(22(32)28(6-2)25(27)35)13-15-9-11-19(37-15)20-12-10-16(38-20)14-18-23(33)29(7-3)26(36)30(8-4)24(18)34/h9-14H,5-8H2,1-4H3.
What are the key properties of 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 554.65 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[5-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 90059143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).