(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide

C17H17FN2O3S — CID 110007391

IUPAC(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
SMILESCC(O)(CNC(=O)/C=C/C(=O)Nc1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C17H17FN2O3S/c1-17(23,12-8-9-24-10-12)11-19-15(21)6-7-16(22)20-14-4-2-13(18)3-5-14/h2-10,23H,11H2,1H3,(H,19,21)(H,20,22)/b7-6+
InChIKeyKEVQFMUICJMPJQ-VOTSOKGWSA-N
MW348.40 g/mol
LogP2.41
Rot. Bonds6

About (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide

(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide (PubChem CID 110007391) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
PubChem CID110007391
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
SMILESCC(O)(CNC(=O)/C=C/C(=O)Nc1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C17H17FN2O3S/c1-17(23,12-8-9-24-10-12)11-19-15(21)6-7-16(22)20-14-4-2-13(18)3-5-14/h2-10,23H,11H2,1H3,(H,19,21)(H,20,22)/b7-6+
InChIKeyKEVQFMUICJMPJQ-VOTSOKGWSA-N
XLogP2.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-difluorophenyl)-N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 95784614
(Z)-3-(2,6-difluorophenyl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]prop-2-enamide
CID 97359554
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-methylbut-2-enamide
CID 96567087
4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide
CID 111720045
4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)-4-oxobutanamide
CID 111452217
1-(2-hydroxy-2-thiophen-3-ylpropyl)-3-phenylurea
CID 111450187
1-(4-acetylphenyl)-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111450202
(E)-3-(furan-2-yl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)prop-2-enamide
CID 75408131
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293
3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 111519812
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea
CID 95775457

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide?
The IUPAC name of (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide (CID 110007391) is (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide?
The canonical SMILES for (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide is CC(O)(CNC(=O)/C=C/C(=O)Nc1ccc(F)cc1)c1ccsc1.
What is the InChIKey of (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide?
The InChIKey is KEVQFMUICJMPJQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-17(23,12-8-9-24-10-12)11-19-15(21)6-7-16(22)20-14-4-2-13(18)3-5-14/h2-10,23H,11H2,1H3,(H,19,21)(H,20,22)/b7-6+.
What are the key properties of (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide?
(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide has a molecular weight of 348.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide is sourced from PubChem (CID 110007391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).