(3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione

C16H13N3O2S — CID 20597817

IUPAC(3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione
SMILESCc1ccc(/C=c2\[nH]c(=O)/c(=C\c3cccs3)[nH]c2=O)nc1
InChIInChI=1S/C16H13N3O2S/c1-10-4-5-11(17-9-10)7-13-15(20)19-14(16(21)18-13)8-12-3-2-6-22-12/h2-9H,1H3,(H,18,21)(H,19,20)/b13-7-,14-8+
InChIKeyGLFSBKFZSYUORM-MFUUIURDSA-N
MW311.37 g/mol
LogP0.49
Rot. Bonds2

About (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione

(3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione (PubChem CID 20597817) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione
PubChem CID20597817
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione
SMILESCc1ccc(/C=c2\[nH]c(=O)/c(=C\c3cccs3)[nH]c2=O)nc1
InChIInChI=1S/C16H13N3O2S/c1-10-4-5-11(17-9-10)7-13-15(20)19-14(16(21)18-13)8-12-3-2-6-22-12/h2-9H,1H3,(H,18,21)(H,19,20)/b13-7-,14-8+
InChIKeyGLFSBKFZSYUORM-MFUUIURDSA-N
XLogP0.49
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione (CID 20597817) is (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione is Cc1ccc(/C=c2\[nH]c(=O)/c(=C\c3cccs3)[nH]c2=O)nc1.
What is the InChIKey of (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The InChIKey is GLFSBKFZSYUORM-MFUUIURDSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-4-5-11(17-9-10)7-13-15(20)19-14(16(21)18-13)8-12-3-2-6-22-12/h2-9H,1H3,(H,18,21)(H,19,20)/b13-7-,14-8+.
What are the key properties of (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
(3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione has a molecular weight of 311.37 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-3-[(5-methyl-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 20597817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).