(E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide

C17H17BrN2O4S — CID 55333982

IUPAC(E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C17H17BrN2O4S/c1-2-23-13-5-3-4-6-14(13)24-11-17(22)20-19-16(21)10-8-12-7-9-15(18)25-12/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)/b10-8+
InChIKeyNCFCKWIMHBXLPF-CSKARUKUSA-N
MW425.30 g/mol
LogP3.15
Rot. Bonds7

About (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide

(E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide (PubChem CID 55333982) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide
PubChem CID55333982
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide
SMILESCCOc1ccccc1OCC(=O)NNC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C17H17BrN2O4S/c1-2-23-13-5-3-4-6-14(13)24-11-17(22)20-19-16(21)10-8-12-7-9-15(18)25-12/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)/b10-8+
InChIKeyNCFCKWIMHBXLPF-CSKARUKUSA-N
XLogP3.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480421
5-bromo-N-[2-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55835199
(E)-3-(2-ethoxyphenyl)-N'-[2-(2-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 9471914
4-(2-bromophenoxy)-N'-[2-(2-ethoxyphenoxy)acetyl]butanehydrazide
CID 55738830
(E)-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-ethoxyphenyl)prop-2-enehydrazide
CID 26845882
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-fluorophenoxy)acetyl]prop-2-enehydrazide
CID 9471919
(E)-3-(5-bromothiophen-2-yl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498177
(E)-3-(4-ethoxyphenyl)-N'-[2-(2-propan-2-ylphenoxy)acetyl]prop-2-enehydrazide
CID 17227225
(E)-3-(2-ethoxyphenyl)-N'-[2-(3-methylphenoxy)acetyl]prop-2-enehydrazide
CID 26901654
(E)-N'-[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
CID 2062687
N'-[2-(2-ethoxyphenoxy)acetyl]-2-ethylbutanehydrazide
CID 78775327
(E)-3-(4-ethoxyphenyl)-N-[[[2-(2-methoxyphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17227664

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide (CID 55333982) is (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide is CCOc1ccccc1OCC(=O)NNC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide?
The InChIKey is NCFCKWIMHBXLPF-CSKARUKUSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-2-23-13-5-3-4-6-14(13)24-11-17(22)20-19-16(21)10-8-12-7-9-15(18)25-12/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)/b10-8+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide?
(E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide has a molecular weight of 425.30 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 55333982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).