5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine

C26H31N5O4S2 — CID 56842973

IUPAC5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine
SMILESCCN1C(=O)C(=C/C=C/C=C/C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S.c1ccncc1
InChIInChI=1S/C21H26N4O4S2.C5H5N/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29;1-2-4-6-5-3-1/h9-14H,5-8H2,1-4H3;1-5H/b11-9+,12-10+;
InChIKeyLJKKPJGFZMSWKA-NVUWAARKSA-N
MW541.70 g/mol
LogP2.71
Rot. Bonds7

About 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine

5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine (PubChem CID 56842973) has the molecular formula C26H31N5O4S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine.

Molecular Properties

Compound Name5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine
PubChem CID56842973
Molecular FormulaC26H31N5O4S2
Molecular Weight541.70 g/mol
Exact Mass541.18
IUPAC Name5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine
SMILESCCN1C(=O)C(=C/C=C/C=C/C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S.c1ccncc1
InChIInChI=1S/C21H26N4O4S2.C5H5N/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29;1-2-4-6-5-3-1/h9-14H,5-8H2,1-4H3;1-5H/b11-9+,12-10+;
InChIKeyLJKKPJGFZMSWKA-NVUWAARKSA-N
XLogP2.71
TPSA94.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine?
The IUPAC name of 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine (CID 56842973) is 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine.
What is the SMILES notation for 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine?
The canonical SMILES for 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine is CCN1C(=O)C(=C/C=C/C=C/C2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S.c1ccncc1.
What is the InChIKey of 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine?
The InChIKey is LJKKPJGFZMSWKA-NVUWAARKSA-N. The full InChI is InChI=1S/C21H26N4O4S2.C5H5N/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29;1-2-4-6-5-3-1/h9-14H,5-8H2,1-4H3;1-5H/b11-9+,12-10+;.
What are the key properties of 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine?
5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine has a molecular weight of 541.70 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridine is sourced from PubChem (CID 56842973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).