(Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol

C23H27NO5S — CID 6438264

IUPAC(Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol
SMILESO=C(O)/C=C\C(=O)O.OC(/C=C(\c1ccccc1)c1cccs1)CN1CCCCC1
InChIInChI=1S/C19H23NOS.C4H4O4/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16;5-3(6)1-2-4(7)8/h1,3-4,7-10,13-14,17,21H,2,5-6,11-12,15H2;1-2H,(H,5,6)(H,7,8)/b18-14+;2-1-
InChIKeyJQBNFBYNUQUSFJ-CMSUVWRUSA-N
MW429.54 g/mol
LogP3.74
Rot. Bonds7

About (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol

(Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol (PubChem CID 6438264) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol
PubChem CID6438264
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name(Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol
SMILESO=C(O)/C=C\C(=O)O.OC(/C=C(\c1ccccc1)c1cccs1)CN1CCCCC1
InChIInChI=1S/C19H23NOS.C4H4O4/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16;5-3(6)1-2-4(7)8/h1,3-4,7-10,13-14,17,21H,2,5-6,11-12,15H2;1-2H,(H,5,6)(H,7,8)/b18-14+;2-1-
InChIKeyJQBNFBYNUQUSFJ-CMSUVWRUSA-N
XLogP3.74
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Pizotifen Maleate
CID 11718531
1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 45260082
4-Morpholineethanol, alpha-(beta-(2-thienyl)styryl)-, hydrochloride
CID 6438242
Piperidine, 1-methyl-4-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-, maleate (1:1)
CID 6444669
Pyrrolidine, 1-methyl-3-(phenylmethyl)-3-(2-thienyl)-, (E)-2-butenedioate
CID 6447305
Piperidine, 4-(4,9-dihydrothieno(2,3-c)(2)benzothiepin-4-yl)-1-methyl-, (+-)-, (Z)-2-butenedioate (1:1)
CID 6449463
Compound 26-921
CID 6443566
BC-105;Pizotyline
CID 53398742
(E)-1-morpholin-4-yl-4-phenyl-4-thiophen-2-ylbut-3-en-2-ol
CID 6438243
(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol
CID 6438265
1-[(Z)-4-phenyl-4-thiophen-2-ylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 15355219
(E)-but-2-enedioic acid;N,N-diethyl-3-phenyl-3-thiophen-2-ylpropan-1-amine
CID 17899438

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol (CID 6438264) is (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol is O=C(O)/C=C\C(=O)O.OC(/C=C(\c1ccccc1)c1cccs1)CN1CCCCC1.
What is the InChIKey of (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol?
The InChIKey is JQBNFBYNUQUSFJ-CMSUVWRUSA-N. The full InChI is InChI=1S/C19H23NOS.C4H4O4/c21-17(15-20-11-5-2-6-12-20)14-18(19-10-7-13-22-19)16-8-3-1-4-9-16;5-3(6)1-2-4(7)8/h1,3-4,7-10,13-14,17,21H,2,5-6,11-12,15H2;1-2H,(H,5,6)(H,7,8)/b18-14+;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol?
(Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol has a molecular weight of 429.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(E)-4-phenyl-1-piperidin-1-yl-4-thiophen-2-ylbut-3-en-2-ol is sourced from PubChem (CID 6438264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).