[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C17H16FNO3S — CID 55403084

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H16FNO3S/c1-19(11-13-5-2-3-7-15(13)18)16(20)12-22-17(21)9-8-14-6-4-10-23-14/h2-10H,11-12H2,1H3/b9-8+
InChIKeyAQXFFALQBOFRNR-CMDGGOBGSA-N
MW333.38 g/mol
LogP3.10
Rot. Bonds6

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 55403084) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID55403084
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H16FNO3S/c1-19(11-13-5-2-3-7-15(13)18)16(20)12-22-17(21)9-8-14-6-4-10-23-14/h2-10H,11-12H2,1H3/b9-8+
InChIKeyAQXFFALQBOFRNR-CMDGGOBGSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 2413047
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CID 2552529
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CID 2348205
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CID 24980020
CID 24980020
CID 2346641
CID 2346641
CID 2508983
CID 2508983
CID 3220265
CID 3220265
CID 6217919
CID 6217919
CID 6219339
CID 6219339
CID 49670496
CID 49670496
CID 49676622
CID 49676622
CID 49716383
CID 49716383

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 55403084) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is AQXFFALQBOFRNR-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-19(11-13-5-2-3-7-15(13)18)16(20)12-22-17(21)9-8-14-6-4-10-23-14/h2-10H,11-12H2,1H3/b9-8+.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 333.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 55403084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).