(Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine

C15H22N2O4S — CID 6434759

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine
SMILESNCC(c1cccs1)[NH+]1CCCCC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C11H18N2S.C4H4O4/c12-9-10(11-5-4-8-14-11)13-6-2-1-3-7-13;5-3(6)1-2-4(7)8/h4-5,8,10H,1-3,6-7,9,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKMFNIYQGYUDSDZ-BTJKTKAUSA-N
MW326.42 g/mol
LogP-0.81
Rot. Bonds5

About (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine

(Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine (PubChem CID 6434759) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine
PubChem CID6434759
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine
SMILESNCC(c1cccs1)[NH+]1CCCCC1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C11H18N2S.C4H4O4/c12-9-10(11-5-4-8-14-11)13-6-2-1-3-7-13;5-3(6)1-2-4(7)8/h4-5,8,10H,1-3,6-7,9,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKMFNIYQGYUDSDZ-BTJKTKAUSA-N
XLogP-0.81
TPSA107.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine with MolForge

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Related Compounds

Piperazine, 1-methyl-4-(2-(phenylthio)-1-(2-thienyl)ethyl)-, (Z)-2-butenedioate (1:2)
CID 6445715
(2Z)-4-oxo-4-[(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 5702373
1-(Thiophen-2-ylmethyl)piperazine;2,2,2-trifluoroacetic acid
CID 21904810
(E)-4-oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid
CID 6105796
4-Oxo-4-(thiophen-2-ylmethylamino)but-2-enoic acid
CID 2732030
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 11234429
1-(2-Methyl-3-thiophen-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 20350103
but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 68574805
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 68574999
but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 68575002
but-2-enedioic acid;N-(2-methylpropyl)-N-[(4-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 69629198
but-2-enedioic acid;N-[(2-methylthiophen-3-yl)methyl]-N-propylpiperidin-4-amine
CID 69629250

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine (CID 6434759) is (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine is NCC(c1cccs1)[NH+]1CCCCC1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine?
The InChIKey is KMFNIYQGYUDSDZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C11H18N2S.C4H4O4/c12-9-10(11-5-4-8-14-11)13-6-2-1-3-7-13;5-3(6)1-2-4(7)8/h4-5,8,10H,1-3,6-7,9,12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine?
(Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine has a molecular weight of 326.42 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;2-piperidin-1-ium-1-yl-2-thiophen-2-ylethanamine is sourced from PubChem (CID 6434759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).