(3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione

C17H14N2O2S — CID 67578516

IUPAC(3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione
SMILESCn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccsc1
InChIInChI=1S/C17H14N2O2S/c1-19-15(10-13-7-8-22-11-13)16(20)18-14(17(19)21)9-12-5-3-2-4-6-12/h2-11H,1H3,(H,18,20)/b14-9-,15-10-
InChIKeyNNZVJWGTSDYFHJ-TYPNBTCFSA-N
MW310.38 g/mol
LogP0.79
Rot. Bonds2

About (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione

(3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione (PubChem CID 67578516) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione
PubChem CID67578516
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name(3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione
SMILESCn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccsc1
InChIInChI=1S/C17H14N2O2S/c1-19-15(10-13-7-8-22-11-13)16(20)18-14(17(19)21)9-12-5-3-2-4-6-12/h2-11H,1H3,(H,18,20)/b14-9-,15-10-
InChIKeyNNZVJWGTSDYFHJ-TYPNBTCFSA-N
XLogP0.79
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione (CID 67578516) is (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione is Cn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C/c1ccsc1.
What is the InChIKey of (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione?
The InChIKey is NNZVJWGTSDYFHJ-TYPNBTCFSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-19-15(10-13-7-8-22-11-13)16(20)18-14(17(19)21)9-12-5-3-2-4-6-12/h2-11H,1H3,(H,18,20)/b14-9-,15-10-.
What are the key properties of (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione?
(3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione has a molecular weight of 310.38 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-benzylidene-1-methyl-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 67578516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).