4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate

C26H27NO5S2 — CID 110182413

IUPAC4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCC1C(c2ccccc2)OCC[NH+]1CC=C(c1ccsc1)c1ccsc1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C22H23NOS2.C4H4O4/c1-17-22(18-5-3-2-4-6-18)24-12-11-23(17)10-7-21(19-8-13-25-15-19)20-9-14-26-16-20;5-3(6)1-2-4(7)8/h2-9,13-17,22H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOYAOSAQYSOOBHS-WLHGVMLRSA-N
MW497.64 g/mol
LogP2.66
Rot. Bonds7

About 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate

4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 110182413) has the molecular formula C26H27NO5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID110182413
Molecular FormulaC26H27NO5S2
Molecular Weight497.64 g/mol
Exact Mass497.13
IUPAC Name4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCC1C(c2ccccc2)OCC[NH+]1CC=C(c1ccsc1)c1ccsc1.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C22H23NOS2.C4H4O4/c1-17-22(18-5-3-2-4-6-18)24-12-11-23(17)10-7-21(19-8-13-25-15-19)20-9-14-26-16-20;5-3(6)1-2-4(7)8/h2-9,13-17,22H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOYAOSAQYSOOBHS-WLHGVMLRSA-N
XLogP2.66
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 110182413) is 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate is CC1C(c2ccccc2)OCC[NH+]1CC=C(c1ccsc1)c1ccsc1.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is OYAOSAQYSOOBHS-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H23NOS2.C4H4O4/c1-17-22(18-5-3-2-4-6-18)24-12-11-23(17)10-7-21(19-8-13-25-15-19)20-9-14-26-16-20;5-3(6)1-2-4(7)8/h2-9,13-17,22H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate?
4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 497.64 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-di(thiophen-3-yl)prop-2-enyl]-3-methyl-2-phenylmorpholin-4-ium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 110182413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).