(5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H15N5O2S2 — CID 167153738

IUPAC(5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(N(c3ccncc3)c3ccccn3)s2)C(=O)NC1=S
InChIInChI=1S/C20H15N5O2S2/c1-24-19(27)15(18(26)23-20(24)28)12-14-5-6-17(29-14)25(13-7-10-21-11-8-13)16-4-2-3-9-22-16/h2-12H,1H3,(H,23,26,28)/b15-12+
InChIKeyNWDBFPHURBKOMK-NTCAYCPXSA-N
MW421.51 g/mol
LogP3.26
Rot. Bonds4

About (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 167153738) has the molecular formula C20H15N5O2S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID167153738
Molecular FormulaC20H15N5O2S2
Molecular Weight421.51 g/mol
Exact Mass421.07
IUPAC Name(5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/c2ccc(N(c3ccncc3)c3ccccn3)s2)C(=O)NC1=S
InChIInChI=1S/C20H15N5O2S2/c1-24-19(27)15(18(26)23-20(24)28)12-14-5-6-17(29-14)25(13-7-10-21-11-8-13)16-4-2-3-9-22-16/h2-12H,1H3,(H,23,26,28)/b15-12+
InChIKeyNWDBFPHURBKOMK-NTCAYCPXSA-N
XLogP3.26
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 167153738) is (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/c2ccc(N(c3ccncc3)c3ccccn3)s2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NWDBFPHURBKOMK-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H15N5O2S2/c1-24-19(27)15(18(26)23-20(24)28)12-14-5-6-17(29-14)25(13-7-10-21-11-8-13)16-4-2-3-9-22-16/h2-12H,1H3,(H,23,26,28)/b15-12+.
What are the key properties of (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 421.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-[[5-[pyridin-2-yl(pyridin-4-yl)amino]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 167153738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).