[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

C16H13FN2O4S — CID 7550015

IUPAC[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)NNC(=O)c1ccccc1F
InChIInChI=1S/C16H13FN2O4S/c17-13-4-2-1-3-12(13)16(22)19-18-14(20)9-23-15(21)6-5-11-7-8-24-10-11/h1-8,10H,9H2,(H,18,20)(H,19,22)/b6-5+
InChIKeyDKUANIWAQRYWCP-AATRIKPKSA-N
MW348.36 g/mol
LogP1.90
Rot. Bonds5

About [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate

[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7550015) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7550015
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccsc1)NNC(=O)c1ccccc1F
InChIInChI=1S/C16H13FN2O4S/c17-13-4-2-1-3-12(13)16(22)19-18-14(20)9-23-15(21)6-5-11-7-8-24-10-11/h1-8,10H,9H2,(H,18,20)(H,19,22)/b6-5+
InChIKeyDKUANIWAQRYWCP-AATRIKPKSA-N
XLogP1.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7550015) is [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is O=C(COC(=O)/C=C/c1ccsc1)NNC(=O)c1ccccc1F.
What is the InChIKey of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is DKUANIWAQRYWCP-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c17-13-4-2-1-3-12(13)16(22)19-18-14(20)9-23-15(21)6-5-11-7-8-24-10-11/h1-8,10H,9H2,(H,18,20)(H,19,22)/b6-5+.
What are the key properties of [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 348.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7550015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).