[2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C22H18FNO3S — CID 2348330

IUPAC[2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)NCc1ccccc1
InChIInChI=1S/C22H18FNO3S/c23-18-10-8-16(9-11-18)13-19(20-7-4-12-28-20)22(26)27-15-21(25)24-14-17-5-2-1-3-6-17/h1-13H,14-15H2,(H,24,25)/b19-13+
InChIKeyNQHBCMQKOXIWIF-CPNJWEJPSA-N
MW395.46 g/mol
LogP4.29
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

[2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 2348330) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID2348330
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)NCc1ccccc1
InChIInChI=1S/C22H18FNO3S/c23-18-10-8-16(9-11-18)13-19(20-7-4-12-28-20)22(26)27-15-21(25)24-14-17-5-2-1-3-6-17/h1-13H,14-15H2,(H,24,25)/b19-13+
InChIKeyNQHBCMQKOXIWIF-CPNJWEJPSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 2348330) is [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is O=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is NQHBCMQKOXIWIF-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H18FNO3S/c23-18-10-8-16(9-11-18)13-19(20-7-4-12-28-20)22(26)27-15-21(25)24-14-17-5-2-1-3-6-17/h1-13H,14-15H2,(H,24,25)/b19-13+.
What are the key properties of [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
[2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2348330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).