(E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid

C21H22N2O6S — CID 70302106

IUPAC(E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC(=O)N2CCN(C(=O)OCc3cccs3)CC2)cc1
InChIInChI=1S/C21H22N2O6S/c24-19(15-28-17-6-3-16(4-7-17)5-8-20(25)26)22-9-11-23(12-10-22)21(27)29-14-18-2-1-13-30-18/h1-8,13H,9-12,14-15H2,(H,25,26)/b8-5+
InChIKeyJLURGHHEXMRRAE-VMPITWQZSA-N
MW430.48 g/mol
LogP2.71
Rot. Bonds7

About (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 70302106) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
PubChem CID70302106
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name(E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCC(=O)N2CCN(C(=O)OCc3cccs3)CC2)cc1
InChIInChI=1S/C21H22N2O6S/c24-19(15-28-17-6-3-16(4-7-17)5-8-20(25)26)22-9-11-23(12-10-22)21(27)29-14-18-2-1-13-30-18/h1-8,13H,9-12,14-15H2,(H,25,26)/b8-5+
InChIKeyJLURGHHEXMRRAE-VMPITWQZSA-N
XLogP2.71
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110818300
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798611
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
benzyl 4-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
CID 110818649
benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate
CID 110798615
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride
CID 155554404
thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 113290763
2-(4-methylphenoxy)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289470
4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzamide
CID 8608210

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid (CID 70302106) is (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCC(=O)N2CCN(C(=O)OCc3cccs3)CC2)cc1.
What is the InChIKey of (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is JLURGHHEXMRRAE-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22N2O6S/c24-19(15-28-17-6-3-16(4-7-17)5-8-20(25)26)22-9-11-23(12-10-22)21(27)29-14-18-2-1-13-30-18/h1-8,13H,9-12,14-15H2,(H,25,26)/b8-5+.
What are the key properties of (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 430.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70302106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).