5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C28H36N4O4S2 — CID 22967658

IUPAC5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C2/C=C(/C=C/C3C(=O)N(CC)C(=S)N(CC)C3=O)CC(C)(C)C2)C(=O)N(CC)C1=S
InChIInChI=1S/C28H36N4O4S2/c1-7-29-22(33)20(23(34)30(8-2)26(29)37)13-11-18-15-19(17-28(5,6)16-18)12-14-21-24(35)31(9-3)27(38)32(10-4)25(21)36/h11-15,20H,7-10,16-17H2,1-6H3/b13-11+,19-12-
InChIKeyODQZTZPBROHVNE-KCVQHHRGSA-N
MW556.75 g/mol
LogP3.75
Rot. Bonds7

About 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 22967658) has the molecular formula C28H36N4O4S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID22967658
Molecular FormulaC28H36N4O4S2
Molecular Weight556.75 g/mol
Exact Mass556.22
IUPAC Name5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C2/C=C(/C=C/C3C(=O)N(CC)C(=S)N(CC)C3=O)CC(C)(C)C2)C(=O)N(CC)C1=S
InChIInChI=1S/C28H36N4O4S2/c1-7-29-22(33)20(23(34)30(8-2)26(29)37)13-11-18-15-19(17-28(5,6)16-18)12-14-21-24(35)31(9-3)27(38)32(10-4)25(21)36/h11-15,20H,7-10,16-17H2,1-6H3/b13-11+,19-12-
InChIKeyODQZTZPBROHVNE-KCVQHHRGSA-N
XLogP3.75
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 53.75
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': 'beta-keto/anhydride', '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'}

Analyze 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione 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-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 22967658) is 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C2/C=C(/C=C/C3C(=O)N(CC)C(=S)N(CC)C3=O)CC(C)(C)C2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ODQZTZPBROHVNE-KCVQHHRGSA-N. The full InChI is InChI=1S/C28H36N4O4S2/c1-7-29-22(33)20(23(34)30(8-2)26(29)37)13-11-18-15-19(17-28(5,6)16-18)12-14-21-24(35)31(9-3)27(38)32(10-4)25(21)36/h11-15,20H,7-10,16-17H2,1-6H3/b13-11+,19-12-.
What are the key properties of 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 556.75 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[3-[(E)-2-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 22967658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).