[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium

C19H23FN3O2S+ — CID 8594394

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
SMILESC=CCN(Cc1cccs1)C(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2S/c1-3-10-23(12-17-5-4-11-26-17)19(25)14-22(2)13-18(24)21-16-8-6-15(20)7-9-16/h3-9,11H,1,10,12-14H2,2H3,(H,21,24)/p+1
InChIKeyUKPJPVQREKSCOB-UHFFFAOYSA-O
MW376.48 g/mol
LogP1.56
Rot. Bonds9

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium (PubChem CID 8594394) has the molecular formula C19H23FN3O2S+ and a molecular weight of 376.48 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
PubChem CID8594394
Molecular FormulaC19H23FN3O2S+
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
SMILESC=CCN(Cc1cccs1)C(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O2S/c1-3-10-23(12-17-5-4-11-26-17)19(25)14-22(2)13-18(24)21-16-8-6-15(20)7-9-16/h3-9,11H,1,10,12-14H2,2H3,(H,21,24)/p+1
InChIKeyUKPJPVQREKSCOB-UHFFFAOYSA-O
XLogP1.56
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium
CID 8557785
3-(4-fluorophenyl)-1-propyl-1-(thiophen-2-ylmethyl)urea
CID 22510485
[2-(4-fluoroanilino)-2-oxoethyl]-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylazanium
CID 9253030
1-ethyl-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 27871706
[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8554899
3-(4-fluorophenyl)-1-methyl-1-(thiophen-2-ylmethyl)urea
CID 27868223
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
CID 9040997
2,4-difluoro-N-[3-oxo-3-[prop-2-enyl(thiophen-2-ylmethyl)amino]propyl]benzamide
CID 32769873
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 86847886
2-[(4S)-4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 8521709
N-benzyl-2-[phenylcarbamoyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3995842

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium (CID 8594394) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium is C=CCN(Cc1cccs1)C(=O)C[NH+](C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium?
The InChIKey is UKPJPVQREKSCOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3O2S/c1-3-10-23(12-17-5-4-11-26-17)19(25)14-22(2)13-18(24)21-16-8-6-15(20)7-9-16/h3-9,11H,1,10,12-14H2,2H3,(H,21,24)/p+1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium has a molecular weight of 376.48 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]azanium is sourced from PubChem (CID 8594394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).